 Entering Gaussian System, Link 0=g09
 Input=val_RR_H_Neu_CuCl_H2O.com
 Output=val_RR_H_Neu_CuCl_H2O.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe "/gpfs/scratch/acf6/Gau-27044.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe PID=     27045.
  
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 This is part of the Gaussian(R) 09 program.  It is based on
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 Carnegie Mellon University). Gaussian is a federally registered
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 Warning -- This program may not be used in any manner that
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                14-Apr-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-311++G(d,p) OPT=(modredundant,CalcAll) Int=(Grid=UltraF
 ine) CPHF=(Grid=Fine) SCRF=PCM
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Wed Apr 14 11:00:28 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l101.exe)
 -------------------------------
 Valine_RR_H_Neu_CuCl_H2O_nodisp
 -------------------------------
 Symbolic Z-matrix:
 Charge =  2 Multiplicity = 2
 C                    -4.61858  -1.53761   1.18221 
 C                    -4.02621  -0.20993   0.72313 
 H                    -3.86035  -2.25499   1.47376 
 H                    -5.23318  -1.988     0.40794 
 H                    -5.2491   -1.36024   2.0469 
 C                    -5.14261   0.81356   0.52686 
 H                    -5.85412   0.46526  -0.21699 
 H                    -4.78492   1.78956   0.21425 
 H                    -5.67491   0.95253   1.46171 
 C                    -3.19011  -0.31874  -0.57562 
 H                    -3.34829   0.14855   1.49347 
 C                    -2.20513  -1.46024  -0.5374 
 N                    -2.39441   0.90394  -0.78496 
 H                    -3.85898  -0.4951   -1.4115 
 H                    -2.80339   1.6865   -0.30166 
 H                    -2.37266   1.14981  -1.76291 
 O                    -1.02798  -1.29299  -0.27971 
 O                    -2.69877  -2.62932  -0.80561 
 H                    -2.01913  -3.30648  -0.74474 
 C                     3.45589  -1.14898   0.79611 
 C                     4.78083  -0.45623   0.39844 
 C                     5.24955  -0.87754  -0.98983 
 H                     5.30435  -1.9575   -1.08953 
 H                     6.24945  -0.49158  -1.14981 
 H                     4.62784  -0.47209  -1.78211 
 C                     4.71869   1.06153   0.54019 
 H                     5.5121   -0.84499   1.10597 
 H                     5.6883    1.48047   0.29726 
 H                     4.48702   1.38061   1.55155 
 H                     3.98882   1.50336  -0.13349 
 N                     3.08464  -0.78437   2.19343 
 H                     3.89662  -0.77112   2.79881 
 H                     2.42532  -1.44046   2.59951 
 C                     2.25574  -0.7798   -0.05208 
 H                     3.57892  -2.22654   0.76627 
 O                     2.14074  -1.29397  -1.24115 
 O                     1.42141  -0.02251   0.38037 
 H                     2.84817  -1.89698  -1.47374 
 H                     2.64716   0.13201   2.22559 
 Cu                   -0.43761   0.66038  -0.22769 
 Cl                    0.15878   2.86263  -0.23283 
 O                     0.06786   0.40135  -2.49612 
 O                    -0.95437   0.72689   2.03801 
 H                    -0.70765   1.56696   2.41801 
 H                    -0.69193   0.0599    2.66766 
 H                     0.68202  -0.29482  -2.72069 
 H                     0.42271   1.20082  -2.87805 
 
 Add virtual bond connecting atoms O42        and Cu40       Dist= 4.42D+00.
 Add virtual bond connecting atoms H46        and O36        Dist= 4.36D+00.
 Add virtual bond connecting atoms O43        and Cu40       Dist= 4.39D+00.
 The following ModRedundant input section has been read:
 
 NAtoms=     47 NQM=       47 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12           1           1           1          12           1           1           1          12
 AtmWgt=  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000
 NucSpn=           0           0           1           1           1           0           1           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000
 AtZNuc=   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=           1          12          14           1           1           1          16          16           1          12
 AtmWgt=   1.0078250  12.0000000  14.0030740   1.0078250   1.0078250   1.0078250  15.9949146  15.9949146   1.0078250  12.0000000
 NucSpn=           1           0           2           1           1           1           0           0           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   0.0000000   0.4037610   2.7928460   2.7928460   2.7928460   0.0000000   0.0000000   2.7928460   0.0000000
 AtZNuc=   1.0000000   6.0000000   7.0000000   1.0000000   1.0000000   1.0000000   8.0000000   8.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=          12          12           1           1           1          12           1           1           1           1
 AtmWgt=  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           1           1           1           0           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   1.0000000   1.0000000

  Atom        31          32          33          34          35          36          37          38          39          40
 IAtWgt=          14           1           1          12           1          16          16           1           1          63
 AtmWgt=  14.0030740   1.0078250   1.0078250  12.0000000   1.0078250  15.9949146  15.9949146   1.0078250   1.0078250  62.9295992
 NucSpn=           2           1           1           0           1           0           0           1           1           3
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000 -22.0000000
 NMagM=    0.4037610   2.7928460   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   2.7928460   2.2233000
 AtZNuc=   7.0000000   1.0000000   1.0000000   6.0000000   1.0000000   8.0000000   8.0000000   1.0000000   1.0000000  29.0000000

  Atom        41          42          43          44          45          46          47
 IAtWgt=          35          16          16           1           1           1           1
 AtmWgt=  34.9688527  15.9949146  15.9949146   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           3           0           0           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=   -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.8218740   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=  17.0000000   8.0000000   8.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Wed Apr 14 11:00:29 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5246         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.0838         calculate D2E/DX2 analytically  !
 ! R3    R(1,4)                  1.0863         calculate D2E/DX2 analytically  !
 ! R4    R(1,5)                  1.0848         calculate D2E/DX2 analytically  !
 ! R5    R(2,6)                  1.5272         calculate D2E/DX2 analytically  !
 ! R6    R(2,10)                 1.5484         calculate D2E/DX2 analytically  !
 ! R7    R(2,11)                 1.087          calculate D2E/DX2 analytically  !
 ! R8    R(6,7)                  1.0867         calculate D2E/DX2 analytically  !
 ! R9    R(6,8)                  1.0855         calculate D2E/DX2 analytically  !
 ! R10   R(6,9)                  1.0847         calculate D2E/DX2 analytically  !
 ! R11   R(10,12)                1.5082         calculate D2E/DX2 analytically  !
 ! R12   R(10,13)                1.4737         calculate D2E/DX2 analytically  !
 ! R13   R(10,14)                1.085          calculate D2E/DX2 analytically  !
 ! R14   R(12,17)                1.2166         calculate D2E/DX2 analytically  !
 ! R15   R(12,18)                1.2971         calculate D2E/DX2 analytically  !
 ! R16   R(13,15)                1.0066         calculate D2E/DX2 analytically  !
 ! R17   R(13,16)                1.0086         calculate D2E/DX2 analytically  !
 ! R18   R(13,40)                2.0491         calculate D2E/DX2 analytically  !
 ! R19   R(17,40)                2.0413         calculate D2E/DX2 analytically  !
 ! R20   R(18,19)                0.9613         calculate D2E/DX2 analytically  !
 ! R21   R(20,21)                1.5471         calculate D2E/DX2 analytically  !
 ! R22   R(20,31)                1.4911         calculate D2E/DX2 analytically  !
 ! R23   R(20,34)                1.5153         calculate D2E/DX2 analytically  !
 ! R24   R(20,35)                1.085          calculate D2E/DX2 analytically  !
 ! R25   R(21,22)                1.5246         calculate D2E/DX2 analytically  !
 ! R26   R(21,26)                1.5256         calculate D2E/DX2 analytically  !
 ! R27   R(21,27)                1.0893         calculate D2E/DX2 analytically  !
 ! R28   R(22,23)                1.0859         calculate D2E/DX2 analytically  !
 ! R29   R(22,24)                1.0837         calculate D2E/DX2 analytically  !
 ! R30   R(22,25)                1.0856         calculate D2E/DX2 analytically  !
 ! R31   R(26,28)                1.0838         calculate D2E/DX2 analytically  !
 ! R32   R(26,29)                1.0855         calculate D2E/DX2 analytically  !
 ! R33   R(26,30)                1.0871         calculate D2E/DX2 analytically  !
 ! R34   R(31,32)                1.0129         calculate D2E/DX2 analytically  !
 ! R35   R(31,33)                1.0149         calculate D2E/DX2 analytically  !
 ! R36   R(31,39)                1.016          calculate D2E/DX2 analytically  !
 ! R37   R(34,36)                1.3006         calculate D2E/DX2 analytically  !
 ! R38   R(34,37)                1.2069         calculate D2E/DX2 analytically  !
 ! R39   R(36,38)                0.9582         calculate D2E/DX2 analytically  !
 ! R40   R(36,46)                2.3055         calculate D2E/DX2 analytically  !
 ! R41   R(37,40)                2.0717         calculate D2E/DX2 analytically  !
 ! R42   R(40,41)                2.2816         calculate D2E/DX2 analytically  !
 ! R43   R(40,42)                2.3385         calculate D2E/DX2 analytically  !
 ! R44   R(40,43)                2.3248         calculate D2E/DX2 analytically  !
 ! R45   R(42,46)                0.9551         calculate D2E/DX2 analytically  !
 ! R46   R(42,47)                0.9544         calculate D2E/DX2 analytically  !
 ! R47   R(43,44)                0.9545         calculate D2E/DX2 analytically  !
 ! R48   R(43,45)                0.954          calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              112.6818         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,4)              111.4849         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,5)              108.8734         calculate D2E/DX2 analytically  !
 ! A4    A(3,1,4)              108.2473         calculate D2E/DX2 analytically  !
 ! A5    A(3,1,5)              107.485          calculate D2E/DX2 analytically  !
 ! A6    A(4,1,5)              107.8839         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,6)              109.7721         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,10)             113.6507         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,11)             108.4285         calculate D2E/DX2 analytically  !
 ! A10   A(6,2,10)             109.5133         calculate D2E/DX2 analytically  !
 ! A11   A(6,2,11)             109.0242         calculate D2E/DX2 analytically  !
 ! A12   A(10,2,11)            106.3101         calculate D2E/DX2 analytically  !
 ! A13   A(2,6,7)              110.5972         calculate D2E/DX2 analytically  !
 ! A14   A(2,6,8)              113.4973         calculate D2E/DX2 analytically  !
 ! A15   A(2,6,9)              109.5011         calculate D2E/DX2 analytically  !
 ! A16   A(7,6,8)              107.867          calculate D2E/DX2 analytically  !
 ! A17   A(7,6,9)              108.0412         calculate D2E/DX2 analytically  !
 ! A18   A(8,6,9)              107.1412         calculate D2E/DX2 analytically  !
 ! A19   A(2,10,12)            112.6174         calculate D2E/DX2 analytically  !
 ! A20   A(2,10,13)            110.6323         calculate D2E/DX2 analytically  !
 ! A21   A(2,10,14)            108.9486         calculate D2E/DX2 analytically  !
 ! A22   A(12,10,13)           106.1957         calculate D2E/DX2 analytically  !
 ! A23   A(12,10,14)           107.4045         calculate D2E/DX2 analytically  !
 ! A24   A(13,10,14)           110.9942         calculate D2E/DX2 analytically  !
 ! A25   A(10,12,17)           122.2242         calculate D2E/DX2 analytically  !
 ! A26   A(10,12,18)           115.3657         calculate D2E/DX2 analytically  !
 ! A27   A(17,12,18)           122.409          calculate D2E/DX2 analytically  !
 ! A28   A(10,13,15)           110.9424         calculate D2E/DX2 analytically  !
 ! A29   A(10,13,16)           110.5857         calculate D2E/DX2 analytically  !
 ! A30   A(10,13,40)           112.2316         calculate D2E/DX2 analytically  !
 ! A31   A(15,13,16)           106.5455         calculate D2E/DX2 analytically  !
 ! A32   A(15,13,40)           110.4761         calculate D2E/DX2 analytically  !
 ! A33   A(16,13,40)           105.7873         calculate D2E/DX2 analytically  !
 ! A34   A(12,17,40)           114.6322         calculate D2E/DX2 analytically  !
 ! A35   A(12,18,19)           110.6551         calculate D2E/DX2 analytically  !
 ! A36   A(21,20,31)           110.1589         calculate D2E/DX2 analytically  !
 ! A37   A(21,20,34)           115.1713         calculate D2E/DX2 analytically  !
 ! A38   A(21,20,35)           109.9097         calculate D2E/DX2 analytically  !
 ! A39   A(31,20,34)           105.5321         calculate D2E/DX2 analytically  !
 ! A40   A(31,20,35)           107.2692         calculate D2E/DX2 analytically  !
 ! A41   A(34,20,35)           108.4448         calculate D2E/DX2 analytically  !
 ! A42   A(20,21,22)           111.9379         calculate D2E/DX2 analytically  !
 ! A43   A(20,21,26)           112.7497         calculate D2E/DX2 analytically  !
 ! A44   A(20,21,27)           104.3693         calculate D2E/DX2 analytically  !
 ! A45   A(22,21,26)           111.8411         calculate D2E/DX2 analytically  !
 ! A46   A(22,21,27)           106.6446         calculate D2E/DX2 analytically  !
 ! A47   A(26,21,27)           108.7871         calculate D2E/DX2 analytically  !
 ! A48   A(21,22,23)           111.9582         calculate D2E/DX2 analytically  !
 ! A49   A(21,22,24)           108.6427         calculate D2E/DX2 analytically  !
 ! A50   A(21,22,25)           112.6594         calculate D2E/DX2 analytically  !
 ! A51   A(23,22,24)           107.1026         calculate D2E/DX2 analytically  !
 ! A52   A(23,22,25)           109.47           calculate D2E/DX2 analytically  !
 ! A53   A(24,22,25)           106.7167         calculate D2E/DX2 analytically  !
 ! A54   A(21,26,28)           109.1044         calculate D2E/DX2 analytically  !
 ! A55   A(21,26,29)           112.8102         calculate D2E/DX2 analytically  !
 ! A56   A(21,26,30)           111.9689         calculate D2E/DX2 analytically  !
 ! A57   A(28,26,29)           106.6273         calculate D2E/DX2 analytically  !
 ! A58   A(28,26,30)           107.7365         calculate D2E/DX2 analytically  !
 ! A59   A(29,26,30)           108.3375         calculate D2E/DX2 analytically  !
 ! A60   A(20,31,32)           111.3272         calculate D2E/DX2 analytically  !
 ! A61   A(20,31,33)           112.249          calculate D2E/DX2 analytically  !
 ! A62   A(20,31,39)           110.9434         calculate D2E/DX2 analytically  !
 ! A63   A(32,31,33)           106.8628         calculate D2E/DX2 analytically  !
 ! A64   A(32,31,39)           108.3287         calculate D2E/DX2 analytically  !
 ! A65   A(33,31,39)           106.8993         calculate D2E/DX2 analytically  !
 ! A66   A(20,34,36)           119.0437         calculate D2E/DX2 analytically  !
 ! A67   A(20,34,37)           119.9895         calculate D2E/DX2 analytically  !
 ! A68   A(36,34,37)           120.9663         calculate D2E/DX2 analytically  !
 ! A69   A(34,36,38)           113.9183         calculate D2E/DX2 analytically  !
 ! A70   A(34,36,46)           118.1215         calculate D2E/DX2 analytically  !
 ! A71   A(38,36,46)           125.738          calculate D2E/DX2 analytically  !
 ! A72   A(34,37,40)           136.2191         calculate D2E/DX2 analytically  !
 ! A73   A(13,40,17)            80.2486         calculate D2E/DX2 analytically  !
 ! A74   A(13,40,41)            97.7169         calculate D2E/DX2 analytically  !
 ! A75   A(13,40,42)            87.4649         calculate D2E/DX2 analytically  !
 ! A76   A(13,40,43)            92.83           calculate D2E/DX2 analytically  !
 ! A77   A(17,40,37)            87.2241         calculate D2E/DX2 analytically  !
 ! A78   A(17,40,42)            86.0889         calculate D2E/DX2 analytically  !
 ! A79   A(17,40,43)            89.3081         calculate D2E/DX2 analytically  !
 ! A80   A(37,40,41)            94.8341         calculate D2E/DX2 analytically  !
 ! A81   A(37,40,42)            93.1091         calculate D2E/DX2 analytically  !
 ! A82   A(37,40,43)            85.5754         calculate D2E/DX2 analytically  !
 ! A83   A(41,40,42)            92.7645         calculate D2E/DX2 analytically  !
 ! A84   A(41,40,43)            91.8733         calculate D2E/DX2 analytically  !
 ! A85   A(40,42,46)           116.6031         calculate D2E/DX2 analytically  !
 ! A86   A(40,42,47)           112.0712         calculate D2E/DX2 analytically  !
 ! A87   A(46,42,47)           106.1038         calculate D2E/DX2 analytically  !
 ! A88   A(40,43,44)           110.838          calculate D2E/DX2 analytically  !
 ! A89   A(40,43,45)           124.1976         calculate D2E/DX2 analytically  !
 ! A90   A(44,43,45)           106.3471         calculate D2E/DX2 analytically  !
 ! A91   A(36,46,42)           124.8784         calculate D2E/DX2 analytically  !
 ! A92   L(13,40,37,17,-1)     167.4727         calculate D2E/DX2 analytically  !
 ! A93   L(17,40,41,13,-1)     177.9655         calculate D2E/DX2 analytically  !
 ! A94   L(42,40,43,13,-1)     180.2949         calculate D2E/DX2 analytically  !
 ! A95   L(13,40,37,17,-2)     181.4057         calculate D2E/DX2 analytically  !
 ! A96   L(17,40,41,13,-2)     181.0871         calculate D2E/DX2 analytically  !
 ! A97   L(42,40,43,13,-2)     175.2748         calculate D2E/DX2 analytically  !
 ! D1    D(3,1,2,6)           -171.694          calculate D2E/DX2 analytically  !
 ! D2    D(3,1,2,10)            65.2863         calculate D2E/DX2 analytically  !
 ! D3    D(3,1,2,11)           -52.6886         calculate D2E/DX2 analytically  !
 ! D4    D(4,1,2,6)             66.354          calculate D2E/DX2 analytically  !
 ! D5    D(4,1,2,10)           -56.6657         calculate D2E/DX2 analytically  !
 ! D6    D(4,1,2,11)          -174.6407         calculate D2E/DX2 analytically  !
 ! D7    D(5,1,2,6)            -52.5491         calculate D2E/DX2 analytically  !
 ! D8    D(5,1,2,10)          -175.5688         calculate D2E/DX2 analytically  !
 ! D9    D(5,1,2,11)            66.4562         calculate D2E/DX2 analytically  !
 ! D10   D(1,2,6,7)            -59.5514         calculate D2E/DX2 analytically  !
 ! D11   D(1,2,6,8)            179.0637         calculate D2E/DX2 analytically  !
 ! D12   D(1,2,6,9)             59.4006         calculate D2E/DX2 analytically  !
 ! D13   D(10,2,6,7)            65.8751         calculate D2E/DX2 analytically  !
 ! D14   D(10,2,6,8)           -55.5098         calculate D2E/DX2 analytically  !
 ! D15   D(10,2,6,9)          -175.1729         calculate D2E/DX2 analytically  !
 ! D16   D(11,2,6,7)          -178.1898         calculate D2E/DX2 analytically  !
 ! D17   D(11,2,6,8)            60.4253         calculate D2E/DX2 analytically  !
 ! D18   D(11,2,6,9)           -59.2378         calculate D2E/DX2 analytically  !
 ! D19   D(1,2,10,12)          -47.8652         calculate D2E/DX2 analytically  !
 ! D20   D(1,2,10,13)         -166.5329         calculate D2E/DX2 analytically  !
 ! D21   D(1,2,10,14)           71.1889         calculate D2E/DX2 analytically  !
 ! D22   D(6,2,10,12)         -171.0266         calculate D2E/DX2 analytically  !
 ! D23   D(6,2,10,13)           70.3056         calculate D2E/DX2 analytically  !
 ! D24   D(6,2,10,14)          -51.9725         calculate D2E/DX2 analytically  !
 ! D25   D(11,2,10,12)          71.326          calculate D2E/DX2 analytically  !
 ! D26   D(11,2,10,13)         -47.3417         calculate D2E/DX2 analytically  !
 ! D27   D(11,2,10,14)        -169.6198         calculate D2E/DX2 analytically  !
 ! D28   D(2,10,12,17)         -99.5884         calculate D2E/DX2 analytically  !
 ! D29   D(2,10,12,18)          80.7922         calculate D2E/DX2 analytically  !
 ! D30   D(13,10,12,17)         21.6437         calculate D2E/DX2 analytically  !
 ! D31   D(13,10,12,18)       -157.9757         calculate D2E/DX2 analytically  !
 ! D32   D(14,10,12,17)        140.4614         calculate D2E/DX2 analytically  !
 ! D33   D(14,10,12,18)        -39.158          calculate D2E/DX2 analytically  !
 ! D34   D(2,10,13,15)         -23.3134         calculate D2E/DX2 analytically  !
 ! D35   D(2,10,13,16)        -141.3128         calculate D2E/DX2 analytically  !
 ! D36   D(2,10,13,40)         100.8163         calculate D2E/DX2 analytically  !
 ! D37   D(12,10,13,15)       -145.8116         calculate D2E/DX2 analytically  !
 ! D38   D(12,10,13,16)         96.189          calculate D2E/DX2 analytically  !
 ! D39   D(12,10,13,40)        -21.6819         calculate D2E/DX2 analytically  !
 ! D40   D(14,10,13,15)         97.7599         calculate D2E/DX2 analytically  !
 ! D41   D(14,10,13,16)        -20.2395         calculate D2E/DX2 analytically  !
 ! D42   D(14,10,13,40)       -138.1104         calculate D2E/DX2 analytically  !
 ! D43   D(10,12,17,40)        -10.1361         calculate D2E/DX2 analytically  !
 ! D44   D(18,12,17,40)        169.4565         calculate D2E/DX2 analytically  !
 ! D45   D(10,12,18,19)       -178.8441         calculate D2E/DX2 analytically  !
 ! D46   D(17,12,18,19)          1.5373         calculate D2E/DX2 analytically  !
 ! D47   D(10,13,40,17)         14.7171         calculate D2E/DX2 analytically  !
 ! D48   D(10,13,40,41)       -166.37           calculate D2E/DX2 analytically  !
 ! D49   D(10,13,40,42)        101.1816         calculate D2E/DX2 analytically  !
 ! D50   D(10,13,40,43)        -74.0933         calculate D2E/DX2 analytically  !
 ! D51   D(15,13,40,17)        139.1056         calculate D2E/DX2 analytically  !
 ! D52   D(15,13,40,41)        -41.9815         calculate D2E/DX2 analytically  !
 ! D53   D(15,13,40,42)       -134.4299         calculate D2E/DX2 analytically  !
 ! D54   D(15,13,40,43)         50.2953         calculate D2E/DX2 analytically  !
 ! D55   D(16,13,40,17)       -105.9667         calculate D2E/DX2 analytically  !
 ! D56   D(16,13,40,41)         72.9462         calculate D2E/DX2 analytically  !
 ! D57   D(16,13,40,42)        -19.5022         calculate D2E/DX2 analytically  !
 ! D58   D(16,13,40,43)        165.223          calculate D2E/DX2 analytically  !
 ! D59   D(12,17,40,13)         -2.9707         calculate D2E/DX2 analytically  !
 ! D60   D(12,17,40,37)        175.6236         calculate D2E/DX2 analytically  !
 ! D61   D(12,17,40,42)        -91.0661         calculate D2E/DX2 analytically  !
 ! D62   D(12,17,40,43)         90.0201         calculate D2E/DX2 analytically  !
 ! D63   D(31,20,21,22)        176.0347         calculate D2E/DX2 analytically  !
 ! D64   D(31,20,21,26)        -56.8227         calculate D2E/DX2 analytically  !
 ! D65   D(31,20,21,27)         61.0769         calculate D2E/DX2 analytically  !
 ! D66   D(34,20,21,22)        -64.7753         calculate D2E/DX2 analytically  !
 ! D67   D(34,20,21,26)         62.3673         calculate D2E/DX2 analytically  !
 ! D68   D(34,20,21,27)       -179.7331         calculate D2E/DX2 analytically  !
 ! D69   D(35,20,21,22)         58.0459         calculate D2E/DX2 analytically  !
 ! D70   D(35,20,21,26)       -174.8115         calculate D2E/DX2 analytically  !
 ! D71   D(35,20,21,27)        -56.9119         calculate D2E/DX2 analytically  !
 ! D72   D(21,20,31,32)        -40.5857         calculate D2E/DX2 analytically  !
 ! D73   D(21,20,31,33)       -160.3332         calculate D2E/DX2 analytically  !
 ! D74   D(21,20,31,39)         80.1379         calculate D2E/DX2 analytically  !
 ! D75   D(34,20,31,32)       -165.4954         calculate D2E/DX2 analytically  !
 ! D76   D(34,20,31,33)         74.7571         calculate D2E/DX2 analytically  !
 ! D77   D(34,20,31,39)        -44.7719         calculate D2E/DX2 analytically  !
 ! D78   D(35,20,31,32)         79.0189         calculate D2E/DX2 analytically  !
 ! D79   D(35,20,31,33)        -40.7285         calculate D2E/DX2 analytically  !
 ! D80   D(35,20,31,39)       -160.2575         calculate D2E/DX2 analytically  !
 ! D81   D(21,20,34,36)         76.1995         calculate D2E/DX2 analytically  !
 ! D82   D(21,20,34,37)       -104.0708         calculate D2E/DX2 analytically  !
 ! D83   D(31,20,34,36)       -162.0765         calculate D2E/DX2 analytically  !
 ! D84   D(31,20,34,37)         17.6533         calculate D2E/DX2 analytically  !
 ! D85   D(35,20,34,36)        -47.4            calculate D2E/DX2 analytically  !
 ! D86   D(35,20,34,37)        132.3297         calculate D2E/DX2 analytically  !
 ! D87   D(20,21,22,23)        -52.9624         calculate D2E/DX2 analytically  !
 ! D88   D(20,21,22,24)       -171.0398         calculate D2E/DX2 analytically  !
 ! D89   D(20,21,22,25)         70.9387         calculate D2E/DX2 analytically  !
 ! D90   D(26,21,22,23)        179.4074         calculate D2E/DX2 analytically  !
 ! D91   D(26,21,22,24)         61.33           calculate D2E/DX2 analytically  !
 ! D92   D(26,21,22,25)        -56.6915         calculate D2E/DX2 analytically  !
 ! D93   D(27,21,22,23)         60.5942         calculate D2E/DX2 analytically  !
 ! D94   D(27,21,22,24)        -57.4831         calculate D2E/DX2 analytically  !
 ! D95   D(27,21,22,25)       -175.5046         calculate D2E/DX2 analytically  !
 ! D96   D(20,21,26,28)        177.0909         calculate D2E/DX2 analytically  !
 ! D97   D(20,21,26,29)         58.7844         calculate D2E/DX2 analytically  !
 ! D98   D(20,21,26,30)        -63.7418         calculate D2E/DX2 analytically  !
 ! D99   D(22,21,26,28)        -55.7151         calculate D2E/DX2 analytically  !
 ! D100  D(22,21,26,29)       -174.0216         calculate D2E/DX2 analytically  !
 ! D101  D(22,21,26,30)         63.4522         calculate D2E/DX2 analytically  !
 ! D102  D(27,21,26,28)         61.8201         calculate D2E/DX2 analytically  !
 ! D103  D(27,21,26,29)        -56.4863         calculate D2E/DX2 analytically  !
 ! D104  D(27,21,26,30)       -179.0125         calculate D2E/DX2 analytically  !
 ! D105  D(20,34,36,38)          1.1102         calculate D2E/DX2 analytically  !
 ! D106  D(20,34,36,46)       -162.9407         calculate D2E/DX2 analytically  !
 ! D107  D(37,34,36,38)       -178.6169         calculate D2E/DX2 analytically  !
 ! D108  D(37,34,36,46)         17.3322         calculate D2E/DX2 analytically  !
 ! D109  D(20,34,37,40)       -172.7165         calculate D2E/DX2 analytically  !
 ! D110  D(36,34,37,40)          7.008          calculate D2E/DX2 analytically  !
 ! D111  D(34,36,46,42)         -8.3819         calculate D2E/DX2 analytically  !
 ! D112  D(38,36,46,42)       -170.3553         calculate D2E/DX2 analytically  !
 ! D113  D(34,37,40,17)         57.1699         calculate D2E/DX2 analytically  !
 ! D114  D(34,37,40,41)       -121.7994         calculate D2E/DX2 analytically  !
 ! D115  D(34,37,40,42)        -28.7574         calculate D2E/DX2 analytically  !
 ! D116  D(34,37,40,43)        146.6901         calculate D2E/DX2 analytically  !
 ! D117  D(13,40,42,46)       -137.3066         calculate D2E/DX2 analytically  !
 ! D118  D(13,40,42,47)        100.1576         calculate D2E/DX2 analytically  !
 ! D119  D(17,40,42,46)        -56.9147         calculate D2E/DX2 analytically  !
 ! D120  D(17,40,42,47)       -179.4505         calculate D2E/DX2 analytically  !
 ! D121  D(37,40,42,46)         30.0858         calculate D2E/DX2 analytically  !
 ! D122  D(37,40,42,47)        -92.45           calculate D2E/DX2 analytically  !
 ! D123  D(41,40,42,46)        125.0835         calculate D2E/DX2 analytically  !
 ! D124  D(41,40,42,47)          2.5477         calculate D2E/DX2 analytically  !
 ! D125  D(46,42,43,44)        118.946          calculate D2E/DX2 analytically  !
 ! D126  D(46,42,43,45)        -10.1237         calculate D2E/DX2 analytically  !
 ! D127  D(47,42,43,44)         -4.1247         calculate D2E/DX2 analytically  !
 ! D128  D(47,42,43,45)       -133.1943         calculate D2E/DX2 analytically  !
 ! D129  D(13,40,43,44)       -104.451          calculate D2E/DX2 analytically  !
 ! D130  D(13,40,43,45)        127.0315         calculate D2E/DX2 analytically  !
 ! D131  D(17,40,43,44)        175.3478         calculate D2E/DX2 analytically  !
 ! D132  D(17,40,43,45)         46.8303         calculate D2E/DX2 analytically  !
 ! D133  D(37,40,43,44)         88.0786         calculate D2E/DX2 analytically  !
 ! D134  D(37,40,43,45)        -40.4389         calculate D2E/DX2 analytically  !
 ! D135  D(41,40,43,44)         -6.627          calculate D2E/DX2 analytically  !
 ! D136  D(41,40,43,45)       -135.1445         calculate D2E/DX2 analytically  !
 ! D137  D(40,42,46,36)        -18.9315         calculate D2E/DX2 analytically  !
 ! D138  D(47,42,46,36)        106.6604         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    282 maximum allowed number of steps=    282.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr 14 11:00:29 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.618581   -1.537612    1.182210
      2          6           0       -4.026211   -0.209925    0.723126
      3          1           0       -3.860354   -2.254993    1.473757
      4          1           0       -5.233177   -1.988004    0.407939
      5          1           0       -5.249104   -1.360244    2.046896
      6          6           0       -5.142610    0.813561    0.526864
      7          1           0       -5.854123    0.465260   -0.216989
      8          1           0       -4.784923    1.789556    0.214247
      9          1           0       -5.674908    0.952526    1.461714
     10          6           0       -3.190106   -0.318744   -0.575624
     11          1           0       -3.348292    0.148554    1.493466
     12          6           0       -2.205132   -1.460242   -0.537404
     13          7           0       -2.394409    0.903937   -0.784956
     14          1           0       -3.858977   -0.495099   -1.411498
     15          1           0       -2.803385    1.686502   -0.301655
     16          1           0       -2.372660    1.149810   -1.762910
     17          8           0       -1.027975   -1.292991   -0.279710
     18          8           0       -2.698767   -2.629317   -0.805614
     19          1           0       -2.019130   -3.306480   -0.744736
     20          6           0        3.455895   -1.148975    0.796109
     21          6           0        4.780825   -0.456229    0.398442
     22          6           0        5.249546   -0.877543   -0.989830
     23          1           0        5.304352   -1.957499   -1.089528
     24          1           0        6.249446   -0.491575   -1.149811
     25          1           0        4.627839   -0.472092   -1.782109
     26          6           0        4.718694    1.061531    0.540189
     27          1           0        5.512100   -0.844990    1.105972
     28          1           0        5.688297    1.480472    0.297262
     29          1           0        4.487017    1.380607    1.551548
     30          1           0        3.988822    1.503364   -0.133491
     31          7           0        3.084635   -0.784368    2.193428
     32          1           0        3.896618   -0.771120    2.798813
     33          1           0        2.425317   -1.440463    2.599512
     34          6           0        2.255738   -0.779797   -0.052079
     35          1           0        3.578923   -2.226538    0.766274
     36          8           0        2.140741   -1.293971   -1.241149
     37          8           0        1.421411   -0.022510    0.380365
     38          1           0        2.848174   -1.896975   -1.473738
     39          1           0        2.647160    0.132013    2.225593
     40         29           0       -0.437607    0.660383   -0.227686
     41         17           0        0.158783    2.862632   -0.232831
     42          8           0        0.067859    0.401350   -2.496122
     43          8           0       -0.954371    0.726886    2.038011
     44          1           0       -0.707650    1.566956    2.418014
     45          1           0       -0.691927    0.059902    2.667664
     46          1           0        0.682022   -0.294820   -2.720694
     47          1           0        0.422707    1.200818   -2.878049
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524603   0.000000
     3  H    1.083764   2.184779   0.000000
     4  H    1.086313   2.172021   1.758378   0.000000
     5  H    1.084758   2.138006   1.748625   1.755140   0.000000
     6  C    2.496417   1.527216   3.457862   2.805550   2.654669
     7  H    2.737849   2.163551   3.772733   2.606648   2.970469
     8  H    3.469102   2.198301   4.335847   3.808990   3.673596
     9  H    2.719326   2.148257   3.685231   3.154724   2.423356
    10  C    2.572190   1.548439   2.897974   2.815664   3.493108
    11  H    2.133933   1.086971   2.457567   3.048941   2.489145
    12  C    2.964421   2.543336   2.723262   3.215783   3.994292
    13  N    3.844196   2.485514   4.150857   4.224325   4.614671
    14  H    2.896749   2.160072   3.379634   2.725352   3.826411
    15  H    3.986440   2.478289   4.450242   4.461996   4.558497
    16  H    4.576039   3.280775   4.927670   4.768755   5.393415
    17  O    3.884521   3.341875   3.467343   4.317364   4.820327
    18  O    2.971355   3.154776   2.585524   2.882226   4.031325
    19  H    3.687704   3.971353   3.068785   3.660210   4.691884
    20  C    8.093039   7.541157   7.430342   8.738113   8.796938
    21  C    9.493815   8.816460   8.891672  10.130482  10.204613
    22  C   10.125877   9.456194   9.537133  10.633643  10.939669
    23  H   10.188312   9.664323   9.521070  10.643442  11.025847
    24  H   11.164521  10.448749  10.592488  11.684028  11.966210
    25  H    9.768255   9.013186   9.264384  10.214398  10.630338
    26  C    9.713518   8.838746   9.245050  10.409462  10.367842
    27  H   10.154616   9.567092   9.485055  10.828421  10.814543
    28  H   10.776071   9.869674  10.320590  11.459545  11.434930
    29  H    9.568925   8.700065   9.105067  10.350727  10.126682
    30  H    9.223123   8.240747   8.849749   9.875630   9.914314
    31  N    7.805733   7.283948   7.135372   8.592014   8.354897
    32  H    8.701122   8.209424   8.008013   9.515789   9.195470
    33  H    7.185728   6.830612   6.437425   7.984693   7.694710
    34  C    7.025241   6.355201   6.473867   7.599686   7.814427
    35  H    8.236910   7.868078   7.472897   8.822608   8.962395
    36  O    7.184738   6.562380   6.656382   7.587875   8.088599
    37  O    6.278534   5.461611   5.837510   6.938838   7.004472
    38  H    7.933198   7.411445   7.336229   8.298026   8.845838
    39  H    7.527768   6.848957   6.972144   8.360505   8.038019
    40  Cu   4.929456   3.813077   4.807236   5.515022   5.692729
    41  Cl   6.647383   5.279075   6.727257   7.280968   7.230151
    42  O    6.265175   5.243913   6.184412   6.499505   7.211957
    43  O    4.391672   3.470265   4.201752   5.323152   4.775031
    44  H    5.144019   4.128292   5.043655   6.095780   5.415813
    45  H    4.491908   3.869300   4.101595   5.470213   4.813526
    46  H    6.698775   5.833915   6.486053   6.902521   7.683964
    47  H    7.028463   5.895043   7.016086   7.277041   7.936218
                    6          7          8          9         10
     6  C    0.000000
     7  H    1.086684   0.000000
     8  H    1.085466   1.755823   0.000000
     9  H    1.084711   1.757154   1.746100   0.000000
    10  C    2.511945   2.800048   2.759034   3.455592   0.000000
    11  H    2.143859   3.050434   2.528477   2.461813   2.127093
    12  C    3.864146   4.138280   4.216810   4.675176   1.508195
    13  N    3.046580   3.533362   2.738117   3.976375   1.473738
    14  H    2.667874   2.515899   2.952977   3.694397   1.084977
    15  H    2.630674   3.287188   2.050187   3.448744   2.060491
    16  H    3.609536   3.870280   3.183934   4.619736   2.057794
    17  O    4.692371   5.136836   4.884746   5.446916   2.389881
    18  O    4.427333   4.458605   4.991854   5.179555   2.373406
    19  H    5.324268   5.404786   5.876976   6.030942   3.213464
    20  C    8.823737   9.503081   8.768387   9.393130   6.836685
    21  C   10.005170  10.692522   9.827564  10.603655   8.031404
    22  C   10.637533  11.211238  10.452454  11.344731   8.468267
    23  H   10.928427  11.451753  10.841297  11.641359   8.666339
    24  H   11.588510  12.177113  11.349956  12.292099   9.458578
    25  H   10.121558  10.639537   9.884360  10.894885   7.911977
    26  C    9.864430  10.616653   9.537033  10.434944   8.105511
    27  H   10.798565  11.517726  10.666053  11.336082   8.878800
    28  H   10.853849  11.598386  10.478109  11.434907   9.100832
    29  H    9.700579  10.531133   9.376806  10.171334   8.145604
    30  H    9.181228   9.897889   8.785296   9.809984   7.419742
    31  N    8.545079   9.342006   8.513060   8.960011   6.874360
    32  H    9.454132  10.281082   9.413086   9.816970   7.862132
    33  H    8.163946   8.950619   8.252883   8.522595   6.547726
    34  C    7.590093   8.206534   7.499561   8.257582   5.490345
    35  H    9.239300   9.858749   9.294496   9.809356   7.159617
    36  O    7.785548   8.249948   7.719530   8.569515   5.460029
    37  O    6.618674   7.316293   6.467593   7.244153   4.718873
    38  H    8.671911   9.104370   8.643146   9.454071   6.305414
    39  H    8.001919   8.851501   7.875838   8.397236   6.490275
    40  Cu   4.767585   5.420040   4.513257   5.510784   2.942108
    41  Cl   5.734160   6.473228   5.078543   6.368040   4.631816
    42  O    6.037992   6.345739   5.729111   6.996259   3.849829
    43  O    4.453361   5.400097   4.373615   4.760935   3.594849
    44  H    4.879849   5.885844   4.640075   5.095654   4.322074
    45  H    4.995959   5.927378   5.075783   5.203959   4.111349
    46  H    6.760287   7.040416   6.545685   7.710964   4.426655
    47  H    6.535760   6.857177   6.085090   7.488398   4.545618
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.831867   0.000000
    13  N    2.582964   2.384628   0.000000
    14  H    3.018924   2.104933   2.120098   0.000000
    15  H    2.425833   3.211772   1.006603   2.665597   0.000000
    16  H    3.543777   2.888304   1.008623   2.244628   1.615187
    17  O    3.256697   1.216584   2.636078   3.151531   3.468421
    18  O    3.663908   1.297054   3.546399   2.503611   4.346402
    19  H    4.325908   1.867131   4.227300   3.425416   5.073583
    20  C    6.961814   5.824291   6.398458   7.668666   6.958707
    21  C    8.224803   7.119512   7.398274   8.827433   7.912122
    22  C    9.007911   7.491091   7.851477   9.126295   8.479246
    23  H    9.272301   7.546155   8.218972   9.284874   8.923838
    24  H    9.975633   8.531896   8.763378  10.111810   9.349713
    25  H    8.644840   7.015356   7.224939   8.494935   7.878728
    26  C    8.174260   7.447141   7.237201   8.933567   7.594798
    27  H    8.924339   7.914221   8.315482   9.709643   8.805519
    28  H    9.212212   8.464673   8.175190   9.898140   8.515269
    29  H    7.931796   7.564324   7.282890   9.052819   7.528472
    30  H    7.636474   6.878312   6.444328   8.198482   6.796756
    31  N    6.537801   5.991317   6.460733   7.828979   6.855612
    32  H    7.418790   6.988318   7.431436   8.829052   7.780928
    33  H    6.089571   5.593004   6.338816   7.514936   6.747889
    34  C    5.886909   4.538492   4.999594   6.270471   5.633795
    35  H    7.359088   5.978468   6.920035   7.941217   7.562156
    36  O    6.299879   4.405623   5.060286   6.055067   5.848953
    37  O    4.900849   4.007641   4.095944   5.596125   4.608120
    38  H    7.168311   5.157844   5.983662   6.852372   6.793762
    39  H    6.040011   5.806390   5.922558   7.480075   6.205792
    40  Cu   3.420003   2.777971   2.049132   3.800306   2.579786
    41  Cl   4.758770   4.936405   3.264984   5.367123   3.187861
    42  O    5.258403   3.531089   3.040304   4.171339   3.835537
    43  O    2.522272   3.602873   3.173988   4.672162   3.132691
    44  H    3.136821   4.487859   3.680186   5.371042   3.435549
    45  H    2.905663   3.856564   3.940993   5.194015   3.990105
    46  H    5.848004   3.802712   3.827339   4.730198   4.682462
    47  H    5.868376   4.411961   3.522119   4.833190   4.157086
                   16         17         18         19         20
    16  H    0.000000
    17  O    3.158376   0.000000
    18  O    3.912105   2.203154   0.000000
    19  H    4.584777   2.291893   0.961334   0.000000
    20  C    6.767942   4.613374   6.529686   6.083168   0.000000
    21  C    7.643504   5.907810   7.881393   7.461245   1.547086
    22  C    7.925013   6.331203   8.141150   7.667689   2.545670
    23  H    8.309352   6.418391   8.036284   7.454664   2.761545
    24  H    8.798338   7.372937   9.206461   8.743976   3.467377
    25  H    7.185953   5.909256   7.699761   7.300143   2.911843
    26  C    7.456498   6.264201   8.393585   8.131963   2.558612
    27  H    8.624335   6.700254   8.617211   8.136552   2.101523
    28  H    8.326624   7.289259   9.404762   9.132639   3.485177
    29  H    7.621946   6.396622   8.559860   8.340962   2.834199
    30  H    6.576356   5.745366   7.890161   7.720344   2.860606
    31  N    7.012540   4.825834   6.770955   6.406424   1.491064
    32  H    7.987686   5.831061   7.742344   7.347167   2.085146
    33  H    6.982895   4.498543   6.266139   5.866781   2.097455
    34  C    5.298339   3.331359   5.341878   5.013821   1.515286
    35  H    7.295056   4.815506   6.484015   5.898103   1.084974
    36  O    5.158981   3.311363   5.039214   4.647703   2.429213
    37  O    4.512531   2.837131   5.017754   4.887498   2.362391
    38  H    6.051746   4.100613   5.634826   5.119453   2.465975
    39  H    6.491738   4.670524   6.737366   6.513091   2.082884
    40  Cu   2.518111   2.041301   4.033481   4.301692   4.413761
    41  Cl   3.418056   4.322013   6.217329   6.562263   5.293643
    42  O    2.655923   2.997353   4.438128   4.601182   4.972030
    43  O    4.078898   3.075248   4.732147   5.014522   4.950921
    44  H    4.519557   3.944568   5.653763   5.955950   5.228954
    45  H    4.862381   3.260408   4.829386   4.973778   4.708347
    46  H    3.512177   3.143062   4.532896   4.502303   4.559809
    47  H    3.010019   3.882644   5.358033   5.552416   5.312362
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.524632   0.000000
    23  H    2.177601   1.085932   0.000000
    24  H    2.134288   1.083681   1.745213   0.000000
    25  H    2.185969   1.085641   1.773069   1.740629   0.000000
    26  C    1.525630   2.526414   3.480448   2.758884   2.784479
    27  H    1.089264   2.112435   2.470032   2.399404   3.043351
    28  H    2.141157   2.722011   3.726962   2.509557   3.043166
    29  H    2.188594   3.484149   4.334313   3.729418   3.816490
    30  H    2.179501   2.826917   3.823898   3.181683   2.651172
    31  N    2.491327   3.850799   4.132938   4.612917   4.275966
    32  H    2.577355   4.024370   4.302140   4.604951   4.648543
    33  H    3.370733   4.601796   4.707992   5.438913   4.998745
    34  C    2.585291   3.138761   3.428896   4.151842   2.952042
    35  H    2.171143   2.773927   2.548232   3.716608   3.266889
    36  O    3.218713   3.146624   3.236000   4.187319   2.674655
    37  O    3.387344   4.154893   4.580611   5.086392   3.893533
    38  H    3.052204   2.653299   2.486783   3.694419   2.300563
    39  H    2.870024   4.258000   4.734634   4.975809   4.511065
    40  Cu   5.373164   5.940521   6.369158   6.847919   5.418254
    41  Cl   5.725087   6.362219   7.102427   7.013397   5.787323
    42  O    5.596963   5.545662   5.912997   6.389201   4.697460
    43  O    6.081153   7.087355   7.493933   7.971313   6.869639
    44  H    6.188320   7.285407   7.801846   8.085055   7.089866
    45  H    5.946997   7.039685   7.358108   7.941026   6.955818
    46  H    5.153178   4.919119   5.176016   5.788143   4.059783
    47  H    5.698631   5.584204   6.083110   6.308874   4.656484
                   26         27         28         29         30
    26  C    0.000000
    27  H    2.141127   0.000000
    28  H    1.083815   2.468366   0.000000
    29  H    1.085509   2.490505   1.739621   0.000000
    30  H    1.087094   3.061276   1.753365   1.761427   0.000000
    31  N    2.968281   2.660606   3.937512   2.658158   3.386122
    32  H    3.022549   2.341143   3.812812   2.556202   3.712167
    33  H    3.969932   3.480442   4.947651   3.647913   4.310449
    34  C    3.131680   3.456765   4.124720   3.495364   2.867583
    35  H    3.487347   2.400259   4.290845   3.801682   3.858726
    36  O    3.920127   4.132387   4.759138   4.523001   3.530920
    37  O    3.474588   4.235176   4.524619   3.569082   3.030501
    38  H    4.038255   3.854618   4.754986   4.751916   3.828792
    39  H    2.827692   3.227378   3.845168   2.323445   3.040713
    40  Cu   5.228575   6.280430   6.202807   5.285482   4.506968
    41  Cl   4.963297   6.648072   5.724237   4.910602   4.065302
    42  O    5.593325   6.645916   6.368424   6.072194   4.708547
    43  O    5.877000   6.719728   6.908193   5.502063   5.454677
    44  H    5.764277   6.798840   6.738932   5.269730   5.345191
    45  H    5.899511   6.461243   6.952991   5.459985   5.642647
    46  H    5.363559   6.186737   6.109215   5.961300   4.567495
    47  H    5.491744   6.779357   6.155262   6.014339   4.510134
                   31         32         33         34         35
    31  N    0.000000
    32  H    1.012908   0.000000
    33  H    1.014921   1.628640   0.000000
    34  C    2.393615   3.289399   2.737914   0.000000
    35  H    2.088287   2.519997   2.304231   2.124519   0.000000
    36  O    3.598187   4.435963   3.853975   1.300572   2.639658
    37  O    2.575643   3.540615   2.818338   1.206894   3.108299
    38  H    3.839520   4.541088   4.120507   1.902677   2.379130
    39  H    1.015959   1.644803   1.631475   2.484431   2.925843
    40  Cu   4.511683   5.476715   4.539046   3.059259   5.045273
    41  Cl   5.267632   6.030458   5.628141   4.206802   6.212505
    42  O    5.700767   6.638555   5.908923   3.486441   5.465949
    43  O    4.315277   5.133706   4.054007   4.116232   5.557948
    44  H    4.467727   5.177923   4.346607   4.515559   5.957646
    45  H    3.898732   4.665034   3.460195   4.097661   5.204157
    46  H    5.491885   6.405111   5.714557   3.135808   4.927729
    47  H    6.061906   6.941423   6.402381   3.907550   5.915197
                   36         37         38         39         40
    36  O    0.000000
    37  O    2.182511   0.000000
    38  H    0.958213   2.997827   0.000000
    39  H    3.782617   2.220632   4.224009   0.000000
    40  Cu   3.390352   2.071718   4.346157   3.976624   0.000000
    41  Cl   4.714044   3.208471   5.605937   4.437584   2.281580
    42  O    2.957349   3.207170   3.749362   5.387015   2.338460
    43  O    4.941303   2.992278   5.803135   3.655145   2.324833
    44  H    5.448643   3.348330   6.307808   3.653880   2.809720
    45  H    5.013562   3.115241   5.789032   3.368995   2.967879
    46  H    2.305475   3.199596   2.968841   5.339448   2.895008
    47  H    3.443117   3.620940   4.177475   5.669012   2.838421
                   41         42         43         44         45
    41  Cl   0.000000
    42  O    3.344946   0.000000
    43  O    3.310173   4.659323   0.000000
    44  H    3.075136   5.109676   0.954459   0.000000
    45  H    4.122120   5.230540   0.954048   1.527673   0.000000
    46  H    4.053732   0.955134   5.134875   5.639479   5.572070
    47  H    3.135037   0.954429   5.127241   5.427711   5.770531
                   46         47
    46  H    0.000000
    47  H    1.526086   0.000000
 Stoichiometry    C10H27ClCuN2O6(2+,2)
 Framework group  C1[X(C10H27ClCuN2O6)]
 Deg. of freedom   135
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.618581   -1.537612    1.182210
      2          6           0       -4.026211   -0.209925    0.723126
      3          1           0       -3.860354   -2.254993    1.473757
      4          1           0       -5.233177   -1.988004    0.407939
      5          1           0       -5.249104   -1.360244    2.046896
      6          6           0       -5.142610    0.813561    0.526864
      7          1           0       -5.854123    0.465260   -0.216989
      8          1           0       -4.784923    1.789556    0.214247
      9          1           0       -5.674908    0.952526    1.461714
     10          6           0       -3.190106   -0.318744   -0.575624
     11          1           0       -3.348292    0.148554    1.493466
     12          6           0       -2.205132   -1.460242   -0.537404
     13          7           0       -2.394409    0.903937   -0.784956
     14          1           0       -3.858977   -0.495099   -1.411498
     15          1           0       -2.803385    1.686502   -0.301655
     16          1           0       -2.372660    1.149810   -1.762910
     17          8           0       -1.027975   -1.292991   -0.279710
     18          8           0       -2.698767   -2.629317   -0.805614
     19          1           0       -2.019130   -3.306480   -0.744736
     20          6           0        3.455895   -1.148975    0.796109
     21          6           0        4.780825   -0.456229    0.398442
     22          6           0        5.249546   -0.877543   -0.989830
     23          1           0        5.304352   -1.957499   -1.089528
     24          1           0        6.249446   -0.491575   -1.149811
     25          1           0        4.627839   -0.472092   -1.782109
     26          6           0        4.718694    1.061531    0.540189
     27          1           0        5.512100   -0.844990    1.105972
     28          1           0        5.688297    1.480472    0.297262
     29          1           0        4.487017    1.380607    1.551548
     30          1           0        3.988822    1.503364   -0.133491
     31          7           0        3.084635   -0.784368    2.193428
     32          1           0        3.896618   -0.771120    2.798813
     33          1           0        2.425317   -1.440463    2.599512
     34          6           0        2.255738   -0.779797   -0.052079
     35          1           0        3.578923   -2.226538    0.766274
     36          8           0        2.140741   -1.293971   -1.241149
     37          8           0        1.421411   -0.022510    0.380365
     38          1           0        2.848174   -1.896975   -1.473738
     39          1           0        2.647160    0.132013    2.225593
     40         29           0       -0.437607    0.660383   -0.227686
     41         17           0        0.158783    2.862632   -0.232831
     42          8           0        0.067859    0.401350   -2.496122
     43          8           0       -0.954371    0.726886    2.038011
     44          1           0       -0.707650    1.566956    2.418014
     45          1           0       -0.691927    0.059902    2.667664
     46          1           0        0.682022   -0.294820   -2.720694
     47          1           0        0.422707    1.200818   -2.878049
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4593056      0.1499141      0.1393119
 Leave Link  202 at Wed Apr 14 11:00:29 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   699 symmetry adapted cartesian basis functions of A   symmetry.
 There are   673 symmetry adapted basis functions of A   symmetry.
   673 basis functions,  1038 primitive gaussians,   699 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2621.6125663686 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   47 NActive=   47 NUniq=   47 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   47.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      47
 GePol: Total number of spheres                      =      47
 GePol: Number of exposed spheres                    =      47 (100.00%)
 GePol: Number of points                             =    3164
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.37D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     198
 GePol: Fraction of low-weight points (<1% of avg)   =       6.26%
 GePol: Cavity surface area                          =    419.465 Ang**2
 GePol: Cavity volume                                =    460.752 Ang**3
 Leave Link  301 at Wed Apr 14 11:00:29 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   673 RedAO= T EigKep=  1.72D-06  NBF=   673
 NBsUse=   673 1.00D-06 EigRej= -1.00D+00 NBFU=   673
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   669   670   670   670   670 MxSgAt=    47 MxSgA2=    47.
 Leave Link  302 at Wed Apr 14 11:00:30 2021, MaxMem=  4294967296 cpu:        18.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr 14 11:00:30 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3059.11784382935    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Wed Apr 14 11:00:36 2021, MaxMem=  4294967296 cpu:        87.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1500776 IEndB=     1500776 NGot=  4294967296 MDV=  4293972461
 LenX=  4293972461 LenY=  4293483161
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    30032688.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   3161.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.38D-15 for   2792    854.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for   3161.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.85D-08 for   2889   2666.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.89D-15 for      8.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.36D-15 for   2182    729.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    176.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.42D-16 for   3145    583.
 E= -3056.85265683393    
 DIIS: error= 6.98D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3056.85265683393     IErMin= 1 ErrMin= 6.98D-02
 ErrMax= 6.98D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D+01 BMatP= 1.53D+01
 IDIUse=3 WtCom= 3.02D-01 WtEn= 6.98D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.020 Goal=   None    Shift=    0.000
 Gap=     0.444 Goal=   None    Shift=    0.000
 GapD=    0.444 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=2.30D-02 MaxDP=8.13D+00              OVMax= 7.78D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.39D-03    CP:  1.20D+00
 E= -3057.27823015001     Delta-E=       -0.425573316078 Rises=F Damp=T
 DIIS: error= 3.89D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3057.27823015001     IErMin= 2 ErrMin= 3.89D-02
 ErrMax= 3.89D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D+00 BMatP= 1.53D+01
 IDIUse=3 WtCom= 6.11D-01 WtEn= 3.89D-01
 Coeff-Com:  0.274D+00 0.726D+00
 Coeff-En:   0.351D+00 0.649D+00
 Coeff:      0.304D+00 0.696D+00
 Gap=     0.432 Goal=   None    Shift=    0.000
 Gap=     0.027 Goal=   None    Shift=    0.000
 RMSDP=7.20D-03 MaxDP=1.07D+00 DE=-4.26D-01 OVMax= 7.09D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.08D-03    CP:  1.18D+00  4.59D-01
 E= -3058.31275713741     Delta-E=       -1.034526987393 Rises=F Damp=F
 DIIS: error= 7.12D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3058.31275713741     IErMin= 3 ErrMin= 7.12D-03
 ErrMax= 7.12D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-01 BMatP= 4.08D+00
 IDIUse=3 WtCom= 9.29D-01 WtEn= 7.12D-02
 Coeff-Com:  0.470D-01 0.196D+00 0.757D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.437D-01 0.182D+00 0.775D+00
 Gap=     0.360 Goal=   None    Shift=    0.000
 Gap=     0.240 Goal=   None    Shift=    0.000
 RMSDP=5.06D-03 MaxDP=1.84D+00 DE=-1.03D+00 OVMax= 4.04D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.32D-03    CP:  1.06D+00  3.38D-01  6.51D-01
 E= -3058.35647744119     Delta-E=       -0.043720303789 Rises=F Damp=F
 DIIS: error= 4.71D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3058.35647744119     IErMin= 4 ErrMin= 4.71D-03
 ErrMax= 4.71D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-01 BMatP= 4.33D-01
 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.71D-02
 Coeff-Com: -0.118D-01 0.311D-01 0.381D+00 0.600D+00
 Coeff-En:   0.000D+00 0.000D+00 0.240D+00 0.760D+00
 Coeff:     -0.112D-01 0.296D-01 0.374D+00 0.608D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.30D-03 MaxDP=4.96D-01 DE=-4.37D-02 OVMax= 2.95D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.71D-04    CP:  1.09D+00  3.70D-01  7.61D-01  8.20D-01
 E= -3058.38245465539     Delta-E=       -0.025977214194 Rises=F Damp=F
 DIIS: error= 1.58D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3058.38245465539     IErMin= 5 ErrMin= 1.58D-03
 ErrMax= 1.58D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-03 BMatP= 1.62D-01
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.58D-02
 Coeff-Com: -0.107D-01 0.164D-01 0.118D+00 0.248D+00 0.628D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.105D-01 0.162D-01 0.116D+00 0.244D+00 0.634D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.63D-04 MaxDP=7.75D-02 DE=-2.60D-02 OVMax= 7.50D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.96D-04    CP:  1.09D+00  3.82D-01  7.53D-01  7.96D-01  8.57D-01
 E= -3058.38377637244     Delta-E=       -0.001321717054 Rises=F Damp=F
 DIIS: error= 6.18D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3058.38377637244     IErMin= 6 ErrMin= 6.18D-04
 ErrMax= 6.18D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-03 BMatP= 8.57D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.18D-03
 Coeff-Com: -0.487D-02 0.734D-02-0.115D-01 0.523D-02 0.258D+00 0.745D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.484D-02 0.729D-02-0.114D-01 0.519D-02 0.257D+00 0.747D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.07D-04 MaxDP=2.40D-02 DE=-1.32D-03 OVMax= 7.64D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.90D-05    CP:  1.09D+00  3.87D-01  7.48D-01  8.19D-01  9.02D-01
                    CP:  8.42D-01
 E= -3058.38406901132     Delta-E=       -0.000292638877 Rises=F Damp=F
 DIIS: error= 1.98D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3058.38406901132     IErMin= 7 ErrMin= 1.98D-04
 ErrMax= 1.98D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-04 BMatP= 1.33D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03
 Coeff-Com: -0.887D-03 0.113D-02-0.179D-01-0.293D-01-0.982D-02 0.234D+00
 Coeff-Com:  0.823D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.885D-03 0.112D-02-0.179D-01-0.293D-01-0.980D-02 0.233D+00
 Coeff:      0.823D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=8.17D-05 MaxDP=3.05D-02 DE=-2.93D-04 OVMax= 5.19D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.76D-05    CP:  1.09D+00  3.92D-01  7.48D-01  8.21D-01  9.40D-01
                    CP:  9.41D-01  1.08D+00
 E= -3058.38412372585     Delta-E=       -0.000054714527 Rises=F Damp=F
 DIIS: error= 7.27D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3058.38412372585     IErMin= 8 ErrMin= 7.27D-05
 ErrMax= 7.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-05 BMatP= 1.39D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.548D-03-0.759D-03-0.282D-02-0.961D-02-0.605D-01-0.873D-01
 Coeff-Com:  0.291D+00 0.869D+00
 Coeff:      0.548D-03-0.759D-03-0.282D-02-0.961D-02-0.605D-01-0.873D-01
 Coeff:      0.291D+00 0.869D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.99D-05 MaxDP=5.37D-03 DE=-5.47D-05 OVMax= 3.17D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.23D-05    CP:  1.09D+00  3.95D-01  7.46D-01  8.21D-01  9.39D-01
                    CP:  9.85D-01  1.23D+00  1.15D+00
 E= -3058.38413699942     Delta-E=       -0.000013273574 Rises=F Damp=F
 DIIS: error= 2.69D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3058.38413699942     IErMin= 9 ErrMin= 2.69D-05
 ErrMax= 2.69D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-06 BMatP= 2.62D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.401D-04 0.800D-04 0.185D-02 0.245D-02-0.931D-02-0.366D-01
 Coeff-Com: -0.241D-01 0.148D+00 0.918D+00
 Coeff:      0.401D-04 0.800D-04 0.185D-02 0.245D-02-0.931D-02-0.366D-01
 Coeff:     -0.241D-01 0.148D+00 0.918D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.09D-06 MaxDP=2.13D-03 DE=-1.33D-05 OVMax= 1.15D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.31D-06    CP:  1.09D+00  3.95D-01  7.46D-01  8.21D-01  9.31D-01
                    CP:  9.66D-01  1.26D+00  1.19D+00  1.07D+00
 E= -3058.38413873013     Delta-E=       -0.000001730710 Rises=F Damp=F
 DIIS: error= 2.19D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3058.38413873013     IErMin=10 ErrMin= 2.19D-05
 ErrMax= 2.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 2.76D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-03 0.332D-03 0.131D-02 0.295D-02 0.503D-02-0.324D-02
 Coeff-Com: -0.573D-01-0.908D-01 0.328D+00 0.814D+00
 Coeff:     -0.141D-03 0.332D-03 0.131D-02 0.295D-02 0.503D-02-0.324D-02
 Coeff:     -0.573D-01-0.908D-01 0.328D+00 0.814D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.38D-06 MaxDP=2.81D-03 DE=-1.73D-06 OVMax= 6.18D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.75D-06    CP:  1.09D+00  3.95D-01  7.45D-01  8.21D-01  9.31D-01
                    CP:  9.71D-01  1.26D+00  1.27D+00  1.31D+00  1.10D+00
 E= -3058.38413944207     Delta-E=       -0.000000711940 Rises=F Damp=F
 DIIS: error= 1.72D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3058.38413944207     IErMin=11 ErrMin= 1.72D-05
 ErrMax= 1.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-07 BMatP= 1.45D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.551D-04 0.796D-04 0.632D-04 0.455D-03 0.144D-02 0.153D-02
 Coeff-Com: -0.774D-02-0.371D-01-0.931D-01 0.155D+00 0.980D+00
 Coeff:     -0.551D-04 0.796D-04 0.632D-04 0.455D-03 0.144D-02 0.153D-02
 Coeff:     -0.774D-02-0.371D-01-0.931D-01 0.155D+00 0.980D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.44D-06 MaxDP=5.03D-04 DE=-7.12D-07 OVMax= 3.83D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.09D-06    CP:  1.09D+00  3.95D-01  7.45D-01  8.21D-01  9.31D-01
                    CP:  9.72D-01  1.26D+00  1.29D+00  1.40D+00  1.26D+00
                    CP:  1.38D+00
 E= -3058.38413986921     Delta-E=       -0.000000427142 Rises=F Damp=F
 DIIS: error= 1.56D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3058.38413986921     IErMin=12 ErrMin= 1.56D-05
 ErrMax= 1.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-07 BMatP= 3.31D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.299D-04-0.825D-04-0.381D-03-0.769D-03-0.498D-03 0.229D-02
 Coeff-Com:  0.137D-01 0.128D-01-0.109D+00-0.172D+00 0.164D+00 0.109D+01
 Coeff:      0.299D-04-0.825D-04-0.381D-03-0.769D-03-0.498D-03 0.229D-02
 Coeff:      0.137D-01 0.128D-01-0.109D+00-0.172D+00 0.164D+00 0.109D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.59D-06 MaxDP=4.35D-04 DE=-4.27D-07 OVMax= 4.13D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.17D-07    CP:  1.09D+00  3.95D-01  7.45D-01  8.21D-01  9.31D-01
                    CP:  9.72D-01  1.26D+00  1.30D+00  1.43D+00  1.33D+00
                    CP:  1.82D+00  1.43D+00
 E= -3058.38414025243     Delta-E=       -0.000000383221 Rises=F Damp=F
 DIIS: error= 1.44D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3058.38414025243     IErMin=13 ErrMin= 1.44D-05
 ErrMax= 1.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 1.81D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.293D-04-0.409D-04 0.638D-05-0.163D-03 0.114D-03 0.115D-02
 Coeff-Com:  0.240D-02 0.103D-01 0.601D-01-0.955D-02-0.589D+00-0.310D+00
 Coeff-Com:  0.183D+01
 Coeff:      0.293D-04-0.409D-04 0.638D-05-0.163D-03 0.114D-03 0.115D-02
 Coeff:      0.240D-02 0.103D-01 0.601D-01-0.955D-02-0.589D+00-0.310D+00
 Coeff:      0.183D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.98D-06 MaxDP=2.25D-04 DE=-3.83D-07 OVMax= 6.88D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.76D-07    CP:  1.09D+00  3.95D-01  7.45D-01  8.21D-01  9.31D-01
                    CP:  9.72D-01  1.26D+00  1.31D+00  1.44D+00  1.34D+00
                    CP:  2.14D+00  2.48D+00  2.41D+00
 E= -3058.38414080456     Delta-E=       -0.000000552129 Rises=F Damp=F
 DIIS: error= 1.21D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3058.38414080456     IErMin=14 ErrMin= 1.21D-05
 ErrMax= 1.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 1.43D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.741D-05 0.545D-04 0.342D-03 0.578D-03-0.133D-03-0.266D-02
 Coeff-Com: -0.102D-01-0.107D-02 0.140D+00 0.142D+00-0.586D+00-0.140D+01
 Coeff-Com:  0.119D+01 0.153D+01
 Coeff:     -0.741D-05 0.545D-04 0.342D-03 0.578D-03-0.133D-03-0.266D-02
 Coeff:     -0.102D-01-0.107D-02 0.140D+00 0.142D+00-0.586D+00-0.140D+01
 Coeff:      0.119D+01 0.153D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.52D-06 MaxDP=4.89D-04 DE=-5.52D-07 OVMax= 1.15D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.19D-06    CP:  1.09D+00  3.96D-01  7.45D-01  8.21D-01  9.32D-01
                    CP:  9.74D-01  1.26D+00  1.33D+00  1.47D+00  1.30D+00
                    CP:  2.64D+00  3.00D+00  3.00D+00  2.24D+00
 E= -3058.38414147489     Delta-E=       -0.000000670329 Rises=F Damp=F
 DIIS: error= 8.46D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3058.38414147489     IErMin=15 ErrMin= 8.46D-06
 ErrMax= 8.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-08 BMatP= 1.01D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.186D-04 0.476D-04 0.118D-03 0.285D-03-0.751D-03-0.316D-02
 Coeff-Com: -0.379D-02 0.221D-03 0.213D-01 0.305D-01 0.546D-01-0.266D+00
 Coeff-Com: -0.570D+00 0.505D+00 0.123D+01
 Coeff:     -0.186D-04 0.476D-04 0.118D-03 0.285D-03-0.751D-03-0.316D-02
 Coeff:     -0.379D-02 0.221D-03 0.213D-01 0.305D-01 0.546D-01-0.266D+00
 Coeff:     -0.570D+00 0.505D+00 0.123D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.75D-06 MaxDP=5.08D-04 DE=-6.70D-07 OVMax= 8.02D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.00D-07    CP:  1.09D+00  3.96D-01  7.45D-01  8.21D-01  9.32D-01
                    CP:  9.75D-01  1.27D+00  1.34D+00  1.47D+00  1.27D+00
                    CP:  2.78D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
 E= -3058.38414176467     Delta-E=       -0.000000289781 Rises=F Damp=F
 DIIS: error= 5.36D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3058.38414176467     IErMin=16 ErrMin= 5.36D-06
 ErrMax= 5.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-08 BMatP= 5.11D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.798D-05 0.531D-05-0.440D-04-0.223D-04-0.291D-03-0.795D-03
 Coeff-Com:  0.185D-02 0.927D-03-0.365D-01-0.328D-01 0.240D+00 0.466D+00
 Coeff-Com: -0.759D+00-0.462D+00 0.624D+00 0.959D+00
 Coeff:     -0.798D-05 0.531D-05-0.440D-04-0.223D-04-0.291D-03-0.795D-03
 Coeff:      0.185D-02 0.927D-03-0.365D-01-0.328D-01 0.240D+00 0.466D+00
 Coeff:     -0.759D+00-0.462D+00 0.624D+00 0.959D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.59D-06 MaxDP=3.61D-04 DE=-2.90D-07 OVMax= 3.98D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.32D-07    CP:  1.09D+00  3.96D-01  7.45D-01  8.21D-01  9.32D-01
                    CP:  9.76D-01  1.27D+00  1.34D+00  1.47D+00  1.22D+00
                    CP:  2.80D+00  3.00D+00  3.00D+00  3.00D+00  2.49D+00
                    CP:  1.73D+00
 E= -3058.38414185972     Delta-E=       -0.000000095048 Rises=F Damp=F
 DIIS: error= 4.28D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3058.38414185972     IErMin=17 ErrMin= 4.28D-06
 ErrMax= 4.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-09 BMatP= 2.26D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.482D-05-0.144D-04-0.267D-04-0.637D-04 0.365D-03 0.123D-02
 Coeff-Com:  0.110D-02-0.141D-02-0.409D-02 0.956D-03-0.170D-01 0.910D-01
 Coeff-Com:  0.175D+00-0.211D+00-0.390D+00 0.943D-01 0.126D+01
 Coeff:      0.482D-05-0.144D-04-0.267D-04-0.637D-04 0.365D-03 0.123D-02
 Coeff:      0.110D-02-0.141D-02-0.409D-02 0.956D-03-0.170D-01 0.910D-01
 Coeff:      0.175D+00-0.211D+00-0.390D+00 0.943D-01 0.126D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.39D-07 MaxDP=1.58D-04 DE=-9.50D-08 OVMax= 1.84D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.99D-07    CP:  1.09D+00  3.96D-01  7.45D-01  8.21D-01  9.33D-01
                    CP:  9.77D-01  1.27D+00  1.34D+00  1.47D+00  1.20D+00
                    CP:  2.77D+00  3.00D+00  3.00D+00  3.00D+00  2.75D+00
                    CP:  2.29D+00  1.57D+00
 E= -3058.38414189573     Delta-E=       -0.000000036013 Rises=F Damp=F
 DIIS: error= 3.58D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3058.38414189573     IErMin=18 ErrMin= 3.58D-06
 ErrMax= 3.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-09 BMatP= 9.78D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.370D-05-0.428D-05-0.129D-04-0.447D-04 0.221D-03 0.861D-03
 Coeff-Com:  0.170D-04-0.137D-02 0.671D-02 0.911D-02-0.871D-01-0.158D+00
 Coeff-Com:  0.335D+00 0.150D+00-0.344D+00-0.418D+00 0.259D+00 0.125D+01
 Coeff:      0.370D-05-0.428D-05-0.129D-04-0.447D-04 0.221D-03 0.861D-03
 Coeff:      0.170D-04-0.137D-02 0.671D-02 0.911D-02-0.871D-01-0.158D+00
 Coeff:      0.335D+00 0.150D+00-0.344D+00-0.418D+00 0.259D+00 0.125D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.46D-07 MaxDP=1.68D-04 DE=-3.60D-08 OVMax= 1.29D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.53D-07    CP:  1.09D+00  3.96D-01  7.45D-01  8.21D-01  9.33D-01
                    CP:  9.77D-01  1.27D+00  1.35D+00  1.47D+00  1.19D+00
                    CP:  2.76D+00  3.00D+00  3.00D+00  3.00D+00  2.89D+00
                    CP:  2.69D+00  2.03D+00  1.84D+00
 E= -3058.38414191825     Delta-E=       -0.000000022515 Rises=F Damp=F
 DIIS: error= 3.00D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3058.38414191825     IErMin=19 ErrMin= 3.00D-06
 ErrMax= 3.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-09 BMatP= 6.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.175D-05 0.625D-05 0.189D-04 0.330D-04-0.129D-03-0.473D-03
 Coeff-Com: -0.494D-03 0.991D-03 0.559D-02 0.963D-03-0.284D-01-0.892D-01
 Coeff-Com:  0.171D-01 0.152D+00 0.108D+00-0.186D+00-0.604D+00 0.356D+00
 Coeff-Com:  0.127D+01
 Coeff:     -0.175D-05 0.625D-05 0.189D-04 0.330D-04-0.129D-03-0.473D-03
 Coeff:     -0.494D-03 0.991D-03 0.559D-02 0.963D-03-0.284D-01-0.892D-01
 Coeff:      0.171D-01 0.152D+00 0.108D+00-0.186D+00-0.604D+00 0.356D+00
 Coeff:      0.127D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.86D-07 MaxDP=6.93D-05 DE=-2.25D-08 OVMax= 1.16D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.24D-07    CP:  1.09D+00  3.96D-01  7.45D-01  8.22D-01  9.33D-01
                    CP:  9.77D-01  1.27D+00  1.35D+00  1.48D+00  1.19D+00
                    CP:  2.76D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.99D+00  2.35D+00  2.52D+00  1.90D+00
 E= -3058.38414193561     Delta-E=       -0.000000017362 Rises=F Damp=F
 DIIS: error= 2.48D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38414193561     IErMin=20 ErrMin= 2.48D-06
 ErrMax= 2.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-09 BMatP= 4.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.236D-05 0.235D-05 0.115D-04 0.332D-04-0.214D-03-0.778D-03
 Coeff-Com:  0.785D-04 0.140D-02-0.233D-02-0.540D-02 0.482D-01 0.125D+00
 Coeff-Com: -0.218D+00-0.143D+00 0.242D+00 0.340D+00-0.109D+00-0.108D+01
 Coeff-Com: -0.118D+00 0.192D+01
 Coeff:     -0.236D-05 0.235D-05 0.115D-04 0.332D-04-0.214D-03-0.778D-03
 Coeff:      0.785D-04 0.140D-02-0.233D-02-0.540D-02 0.482D-01 0.125D+00
 Coeff:     -0.218D+00-0.143D+00 0.242D+00 0.340D+00-0.109D+00-0.108D+01
 Coeff:     -0.118D+00 0.192D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.98D-07 MaxDP=8.18D-05 DE=-1.74D-08 OVMax= 1.46D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3058.38414195268     Delta-E=       -0.000000017070 Rises=F Damp=F
 DIIS: error= 1.73D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38414195268     IErMin=20 ErrMin= 1.73D-06
 ErrMax= 1.73D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-09 BMatP= 2.86D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.256D-05-0.146D-04-0.128D-04 0.108D-03 0.359D-03 0.392D-03
 Coeff-Com: -0.136D-02-0.540D-02 0.332D-02 0.425D-01 0.104D+00-0.726D-01
 Coeff-Com: -0.181D+00-0.388D-01 0.267D+00 0.578D+00-0.655D+00-0.130D+01
 Coeff-Com:  0.547D+00 0.171D+01
 Coeff:     -0.256D-05-0.146D-04-0.128D-04 0.108D-03 0.359D-03 0.392D-03
 Coeff:     -0.136D-02-0.540D-02 0.332D-02 0.425D-01 0.104D+00-0.726D-01
 Coeff:     -0.181D+00-0.388D-01 0.267D+00 0.578D+00-0.655D+00-0.130D+01
 Coeff:      0.547D+00 0.171D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.68D-07 MaxDP=7.76D-05 DE=-1.71D-08 OVMax= 1.81D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  6.50D-07    CP:  1.00D+00
 E= -3058.38414196623     Delta-E=       -0.000000013553 Rises=F Damp=F
 DIIS: error= 8.20D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38414196623     IErMin=20 ErrMin= 8.20D-07
 ErrMax= 8.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-10 BMatP= 1.59D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.667D-05-0.572D-05 0.154D-03 0.496D-03-0.943D-04-0.143D-02
 Coeff-Com: -0.184D-02 0.490D-02 0.150D-03-0.308D-01 0.481D-01 0.345D-01
 Coeff-Com: -0.900D-01-0.101D+00 0.137D+00 0.383D+00-0.201D+00-0.793D+00
 Coeff-Com:  0.316D+00 0.130D+01
 Coeff:     -0.667D-05-0.572D-05 0.154D-03 0.496D-03-0.943D-04-0.143D-02
 Coeff:     -0.184D-02 0.490D-02 0.150D-03-0.308D-01 0.481D-01 0.345D-01
 Coeff:     -0.900D-01-0.101D+00 0.137D+00 0.383D+00-0.201D+00-0.793D+00
 Coeff:      0.316D+00 0.130D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.73D-07 MaxDP=7.52D-05 DE=-1.36D-08 OVMax= 9.93D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.30D-07    CP:  1.00D+00  1.52D+00
 E= -3058.38414196923     Delta-E=       -0.000000002994 Rises=F Damp=F
 DIIS: error= 3.03D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38414196923     IErMin=20 ErrMin= 3.03D-07
 ErrMax= 3.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-11 BMatP= 4.73D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.975D-06-0.902D-05-0.199D-04-0.987D-04 0.158D-03 0.508D-03
 Coeff-Com: -0.109D-02-0.999D-02-0.232D-01 0.199D-01 0.444D-01 0.217D-02
 Coeff-Com: -0.768D-01-0.130D+00 0.212D+00 0.297D+00-0.221D+00-0.410D+00
 Coeff-Com:  0.154D+00 0.114D+01
 Coeff:     -0.975D-06-0.902D-05-0.199D-04-0.987D-04 0.158D-03 0.508D-03
 Coeff:     -0.109D-02-0.999D-02-0.232D-01 0.199D-01 0.444D-01 0.217D-02
 Coeff:     -0.768D-01-0.130D+00 0.212D+00 0.297D+00-0.221D+00-0.410D+00
 Coeff:      0.154D+00 0.114D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.40D-07 MaxDP=2.63D-05 DE=-2.99D-09 OVMax= 3.06D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.73D-08    CP:  1.00D+00  1.69D+00  1.06D+00
 E= -3058.38414196975     Delta-E=       -0.000000000522 Rises=F Damp=F
 DIIS: error= 1.71D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38414196975     IErMin=20 ErrMin= 1.71D-07
 ErrMax= 1.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-11 BMatP= 9.30D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.160D-04-0.700D-04-0.201D-04 0.129D-03 0.396D-03-0.451D-03
 Coeff-Com: -0.188D-02 0.370D-03-0.380D-02 0.169D-02 0.147D-01 0.407D-02
 Coeff-Com: -0.447D-01-0.229D-01 0.800D-01 0.881D-01-0.117D+00-0.184D+00
 Coeff-Com:  0.180D+00 0.101D+01
 Coeff:     -0.160D-04-0.700D-04-0.201D-04 0.129D-03 0.396D-03-0.451D-03
 Coeff:     -0.188D-02 0.370D-03-0.380D-02 0.169D-02 0.147D-01 0.407D-02
 Coeff:     -0.447D-01-0.229D-01 0.800D-01 0.881D-01-0.117D+00-0.184D+00
 Coeff:      0.180D+00 0.101D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.56D-08 MaxDP=1.18D-05 DE=-5.22D-10 OVMax= 6.72D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.83D-08    CP:  1.00D+00  1.73D+00  1.20D+00  1.06D+00
 E= -3058.38414196972     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 1.63D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3058.38414196975     IErMin=20 ErrMin= 1.63D-07
 ErrMax= 1.63D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-11 BMatP= 2.86D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.715D-05 0.340D-04-0.765D-05 0.123D-04 0.328D-03 0.180D-02
 Coeff-Com:  0.522D-02-0.498D-02-0.106D-01 0.253D-02 0.199D-01 0.219D-01
 Coeff-Com: -0.597D-01-0.541D-01 0.827D-01 0.728D-01-0.955D-01-0.260D+00
 Coeff-Com:  0.288D+00 0.990D+00
 Coeff:     -0.715D-05 0.340D-04-0.765D-05 0.123D-04 0.328D-03 0.180D-02
 Coeff:      0.522D-02-0.498D-02-0.106D-01 0.253D-02 0.199D-01 0.219D-01
 Coeff:     -0.597D-01-0.541D-01 0.827D-01 0.728D-01-0.955D-01-0.260D+00
 Coeff:      0.288D+00 0.990D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.82D-08 MaxDP=4.30D-06 DE= 3.46D-11 OVMax= 3.38D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.11D-08    CP:  1.00D+00  1.74D+00  1.21D+00  1.18D+00  1.16D+00
 E= -3058.38414196991     Delta-E=       -0.000000000197 Rises=F Damp=F
 DIIS: error= 1.55D-07 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38414196991     IErMin=20 ErrMin= 1.55D-07
 ErrMax= 1.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-11 BMatP= 1.68D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.854D-05 0.224D-04-0.184D-03-0.755D-04 0.190D-02 0.284D-02
 Coeff-Com: -0.281D-02-0.427D-02-0.208D-02 0.560D-02 0.208D-01-0.132D-01
 Coeff-Com: -0.410D-01-0.757D-02 0.575D-01 0.499D-01-0.107D+00-0.373D+00
 Coeff-Com:  0.586D-01 0.135D+01
 Coeff:      0.854D-05 0.224D-04-0.184D-03-0.755D-04 0.190D-02 0.284D-02
 Coeff:     -0.281D-02-0.427D-02-0.208D-02 0.560D-02 0.208D-01-0.132D-01
 Coeff:     -0.410D-01-0.757D-02 0.575D-01 0.499D-01-0.107D+00-0.373D+00
 Coeff:      0.586D-01 0.135D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.48D-08 MaxDP=1.89D-06 DE=-1.97D-10 OVMax= 3.84D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  7.28D-09    CP:  1.00D+00  1.75D+00  1.22D+00  1.21D+00  1.59D+00
                    CP:  1.48D+00
 E= -3058.38414196988     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 1.31D-07 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3058.38414196991     IErMin=20 ErrMin= 1.31D-07
 ErrMax= 1.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-12 BMatP= 1.13D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.774D-04-0.782D-05-0.544D-03-0.180D-02-0.392D-02 0.489D-02
 Coeff-Com:  0.850D-02-0.279D-02-0.174D-01-0.182D-01 0.521D-01 0.490D-01
 Coeff-Com: -0.748D-01-0.660D-01 0.883D-01 0.239D+00-0.278D+00-0.925D+00
 Coeff-Com: -0.429D-03 0.195D+01
 Coeff:      0.774D-04-0.782D-05-0.544D-03-0.180D-02-0.392D-02 0.489D-02
 Coeff:      0.850D-02-0.279D-02-0.174D-01-0.182D-01 0.521D-01 0.490D-01
 Coeff:     -0.748D-01-0.660D-01 0.883D-01 0.239D+00-0.278D+00-0.925D+00
 Coeff:     -0.429D-03 0.195D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.25D-08 MaxDP=4.05D-06 DE= 3.64D-11 OVMax= 6.79D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  8.43D-09    CP:  1.00D+00  1.77D+00  1.22D+00  1.24D+00  2.08D+00
                    CP:  2.25D+00  2.56D+00
 E= -3058.38414196992     Delta-E=       -0.000000000040 Rises=F Damp=F
 DIIS: error= 8.65D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38414196992     IErMin=20 ErrMin= 8.65D-08
 ErrMax= 8.65D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-12 BMatP= 7.94D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.159D-03-0.165D-03-0.259D-02-0.433D-02 0.498D-02 0.710D-02
 Coeff-Com:  0.127D-02-0.121D-01-0.289D-01 0.344D-01 0.614D-01-0.233D-01
 Coeff-Com: -0.852D-01-0.106D-01 0.203D+00 0.247D+00-0.445D+00-0.135D+01
 Coeff-Com:  0.871D+00 0.153D+01
 Coeff:      0.159D-03-0.165D-03-0.259D-02-0.433D-02 0.498D-02 0.710D-02
 Coeff:      0.127D-02-0.121D-01-0.289D-01 0.344D-01 0.614D-01-0.233D-01
 Coeff:     -0.852D-01-0.106D-01 0.203D+00 0.247D+00-0.445D+00-0.135D+01
 Coeff:      0.871D+00 0.153D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.46D-08 MaxDP=4.47D-06 DE=-4.00D-11 OVMax= 8.26D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.28D-08    CP:  1.00D+00  1.79D+00  1.22D+00  1.28D+00  2.48D+00
                    CP:  3.00D+00  3.00D+00  2.00D+00
 E= -3058.38414196993     Delta-E=       -0.000000000018 Rises=F Damp=F
 DIIS: error= 3.20D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38414196993     IErMin=20 ErrMin= 3.20D-08
 ErrMax= 3.20D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-13 BMatP= 4.13D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.995D-04 0.345D-03 0.807D-03-0.131D-02-0.197D-02 0.171D-02
 Coeff-Com:  0.473D-02 0.983D-03-0.133D-01-0.693D-02 0.219D-01 0.993D-02
 Coeff-Com: -0.301D-01-0.550D-01 0.128D+00 0.272D+00-0.204D+00-0.590D+00
 Coeff-Com:  0.238D+00 0.122D+01
 Coeff:      0.995D-04 0.345D-03 0.807D-03-0.131D-02-0.197D-02 0.171D-02
 Coeff:      0.473D-02 0.983D-03-0.133D-01-0.693D-02 0.219D-01 0.993D-02
 Coeff:     -0.301D-01-0.550D-01 0.128D+00 0.272D+00-0.204D+00-0.590D+00
 Coeff:      0.238D+00 0.122D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.22D-08 MaxDP=2.59D-06 DE=-1.82D-11 OVMax= 3.76D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  4.55D-09    CP:  1.00D+00  1.79D+00  1.21D+00  1.31D+00  2.61D+00
                    CP:  3.00D+00  3.00D+00  2.54D+00  1.55D+00
 E= -3058.38414197001     Delta-E=       -0.000000000079 Rises=F Damp=F
 DIIS: error= 9.01D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38414197001     IErMin=20 ErrMin= 9.01D-09
 ErrMax= 9.01D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-13 BMatP= 8.96D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.461D-03 0.869D-03-0.106D-02-0.158D-02 0.227D-03 0.322D-02
 Coeff-Com:  0.487D-02-0.955D-02-0.116D-01 0.110D-01 0.169D-01-0.997D-02
 Coeff-Com: -0.514D-01 0.430D-02 0.170D+00 0.149D+00-0.337D+00-0.186D+00
 Coeff-Com:  0.365D+00 0.882D+00
 Coeff:      0.461D-03 0.869D-03-0.106D-02-0.158D-02 0.227D-03 0.322D-02
 Coeff:      0.487D-02-0.955D-02-0.116D-01 0.110D-01 0.169D-01-0.997D-02
 Coeff:     -0.514D-01 0.430D-02 0.170D+00 0.149D+00-0.337D+00-0.186D+00
 Coeff:      0.365D+00 0.882D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.09D-09 MaxDP=5.15D-07 DE=-7.91D-11 OVMax= 9.14D-07

 Error on total polarization charges =  0.01434
 SCF Done:  E(UBHandHLYP) =  -3058.38414197     A.U. after   30 cycles
            NFock= 30  Conv=0.31D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 3.053484792977D+03 PE=-1.245580738187D+04 EE= 3.722325880559D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Apr 14 11:21:29 2021, MaxMem=  4294967296 cpu:     19904.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   673
 NBasis=   673 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    673 NOA=    97 NOB=    96 NVA=   576 NVB=   577

 **** Warning!!: The largest alpha MO coefficient is  0.16094500D+03


 **** Warning!!: The largest beta MO coefficient is  0.15691747D+03

 Leave Link  801 at Wed Apr 14 11:21:29 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    47.
 Will process     48 centers per pass.
 Leave Link 1101 at Wed Apr 14 11:21:35 2021, MaxMem=  4294967296 cpu:        88.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Apr 14 11:21:35 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    47.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966816.
 G2DrvN: will do    48 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     246
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Apr 14 12:10:53 2021, MaxMem=  4294967296 cpu:     21669.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=11111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965476 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat= 144 IRICut=     360 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  144 NMatS0=    144 NMatT0=    0 NMatD0=  144 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   144 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    141 vectors produced by pass  0 Test12= 1.11D-13 1.00D-09 XBig12= 1.57D+02 2.48D+00.
 AX will form   141 AO Fock derivatives at one time.
    141 vectors produced by pass  1 Test12= 1.11D-13 1.00D-09 XBig12= 1.03D+01 3.93D-01.
    141 vectors produced by pass  2 Test12= 1.11D-13 1.00D-09 XBig12= 2.64D-01 1.38D-01.
    141 vectors produced by pass  3 Test12= 1.11D-13 1.00D-09 XBig12= 3.76D-03 6.17D-03.
    141 vectors produced by pass  4 Test12= 1.11D-13 1.00D-09 XBig12= 4.28D-05 6.89D-04.
    141 vectors produced by pass  5 Test12= 1.11D-13 1.00D-09 XBig12= 4.17D-07 4.70D-05.
    119 vectors produced by pass  6 Test12= 1.11D-13 1.00D-09 XBig12= 3.77D-09 3.80D-06.
     38 vectors produced by pass  7 Test12= 1.11D-13 1.00D-09 XBig12= 4.49D-11 3.62D-07.
      3 vectors produced by pass  8 Test12= 1.11D-13 1.00D-09 XBig12= 4.59D-13 4.82D-08.
      3 vectors produced by pass  9 Test12= 1.11D-13 1.00D-09 XBig12= 1.31D-14 5.65D-09.
      1 vectors produced by pass 10 Test12= 1.11D-13 1.00D-09 XBig12= 1.10D-15 1.97D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.11D-15
 Solved reduced A of dimension  1010 with   144 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      229.46 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Apr 14 14:51:36 2021, MaxMem=  4294967296 cpu:    141395.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.38168-102.74893 -39.75444 -34.83405 -34.83301
 Alpha  occ. eigenvalues --  -34.79617 -19.79490 -19.77423 -19.75070 -19.73483
 Alpha  occ. eigenvalues --  -19.71449 -19.71289 -14.95653 -14.85397 -10.80768
 Alpha  occ. eigenvalues --  -10.78099 -10.70933 -10.66619 -10.63816 -10.61345
 Alpha  occ. eigenvalues --  -10.59387 -10.59231 -10.57949 -10.57694  -9.82569
 Alpha  occ. eigenvalues --   -7.47632  -7.47312  -7.47303  -4.78466  -3.23616
 Alpha  occ. eigenvalues --   -3.23443  -3.16152  -1.34032  -1.32308  -1.25094
 Alpha  occ. eigenvalues --   -1.22560  -1.18757  -1.18628  -1.17549  -1.08454
 Alpha  occ. eigenvalues --   -0.97479  -0.94111  -0.88524  -0.86934  -0.86224
 Alpha  occ. eigenvalues --   -0.82103  -0.80199  -0.79502  -0.75800  -0.75419
 Alpha  occ. eigenvalues --   -0.71358  -0.69835  -0.68145  -0.67826  -0.67367
 Alpha  occ. eigenvalues --   -0.66608  -0.65042  -0.64767  -0.64292  -0.62202
 Alpha  occ. eigenvalues --   -0.61611  -0.60724  -0.59397  -0.58559  -0.57848
 Alpha  occ. eigenvalues --   -0.57210  -0.56722  -0.55823  -0.54808  -0.54477
 Alpha  occ. eigenvalues --   -0.53688  -0.53568  -0.52781  -0.52595  -0.51965
 Alpha  occ. eigenvalues --   -0.51009  -0.49618  -0.49437  -0.48042  -0.47571
 Alpha  occ. eigenvalues --   -0.46536  -0.46378  -0.46057  -0.45260  -0.44427
 Alpha  occ. eigenvalues --   -0.44259  -0.43833  -0.43557  -0.42978  -0.42352
 Alpha  occ. eigenvalues --   -0.42147  -0.41109  -0.40689  -0.40253  -0.35842
 Alpha  occ. eigenvalues --   -0.34530  -0.34391
 Alpha virt. eigenvalues --   -0.01738  -0.00913   0.00173   0.00640   0.00971
 Alpha virt. eigenvalues --    0.01357   0.02160   0.02470   0.02807   0.03664
 Alpha virt. eigenvalues --    0.03946   0.04074   0.04362   0.04484   0.05077
 Alpha virt. eigenvalues --    0.05386   0.05572   0.06128   0.06487   0.06654
 Alpha virt. eigenvalues --    0.07387   0.07668   0.07810   0.08220   0.08241
 Alpha virt. eigenvalues --    0.08751   0.08972   0.09463   0.09552   0.09862
 Alpha virt. eigenvalues --    0.10263   0.10537   0.10798   0.11144   0.11527
 Alpha virt. eigenvalues --    0.12014   0.12375   0.12786   0.12838   0.13124
 Alpha virt. eigenvalues --    0.13311   0.13362   0.13724   0.13925   0.14219
 Alpha virt. eigenvalues --    0.14323   0.14809   0.14896   0.15072   0.15188
 Alpha virt. eigenvalues --    0.15288   0.15737   0.15853   0.16481   0.16637
 Alpha virt. eigenvalues --    0.16786   0.16992   0.17238   0.17553   0.17635
 Alpha virt. eigenvalues --    0.17824   0.18048   0.18196   0.18851   0.18968
 Alpha virt. eigenvalues --    0.19153   0.19319   0.19599   0.19751   0.20116
 Alpha virt. eigenvalues --    0.20208   0.20457   0.20552   0.20808   0.21074
 Alpha virt. eigenvalues --    0.21531   0.22029   0.22145   0.22331   0.22630
 Alpha virt. eigenvalues --    0.23007   0.23129   0.23772   0.24124   0.24278
 Alpha virt. eigenvalues --    0.24476   0.24963   0.25533   0.25800   0.26128
 Alpha virt. eigenvalues --    0.26259   0.26528   0.27105   0.27465   0.27715
 Alpha virt. eigenvalues --    0.27919   0.28360   0.28455   0.28669   0.29121
 Alpha virt. eigenvalues --    0.29224   0.29770   0.29916   0.30088   0.30510
 Alpha virt. eigenvalues --    0.30866   0.31104   0.31239   0.31795   0.32074
 Alpha virt. eigenvalues --    0.32356   0.33023   0.33238   0.33720   0.34043
 Alpha virt. eigenvalues --    0.34337   0.34883   0.35313   0.35470   0.35907
 Alpha virt. eigenvalues --    0.36020   0.36480   0.36644   0.37235   0.38252
 Alpha virt. eigenvalues --    0.38684   0.38704   0.38884   0.39151   0.39449
 Alpha virt. eigenvalues --    0.40216   0.40295   0.40926   0.41194   0.41856
 Alpha virt. eigenvalues --    0.42061   0.42288   0.43097   0.44141   0.44204
 Alpha virt. eigenvalues --    0.44725   0.45362   0.46014   0.46481   0.47120
 Alpha virt. eigenvalues --    0.47744   0.48320   0.49199   0.49396   0.49638
 Alpha virt. eigenvalues --    0.50044   0.50823   0.51168   0.51967   0.52376
 Alpha virt. eigenvalues --    0.52826   0.53531   0.53762   0.53993   0.55395
 Alpha virt. eigenvalues --    0.56426   0.56938   0.57508   0.57650   0.58177
 Alpha virt. eigenvalues --    0.58941   0.59192   0.59335   0.60528   0.61115
 Alpha virt. eigenvalues --    0.62117   0.63210   0.63259   0.63408   0.64235
 Alpha virt. eigenvalues --    0.64710   0.65278   0.65646   0.66326   0.66649
 Alpha virt. eigenvalues --    0.67438   0.68060   0.68906   0.69820   0.70257
 Alpha virt. eigenvalues --    0.71298   0.71667   0.71831   0.72274   0.73115
 Alpha virt. eigenvalues --    0.73287   0.74479   0.74607   0.74801   0.75360
 Alpha virt. eigenvalues --    0.75567   0.76299   0.77034   0.77309   0.77483
 Alpha virt. eigenvalues --    0.77905   0.78718   0.79838   0.80140   0.80453
 Alpha virt. eigenvalues --    0.80914   0.81580   0.81976   0.83231   0.83916
 Alpha virt. eigenvalues --    0.84268   0.84999   0.85386   0.86429   0.87230
 Alpha virt. eigenvalues --    0.87527   0.88683   0.89417   0.89675   0.90194
 Alpha virt. eigenvalues --    0.91881   0.92549   0.96070   0.97100   0.98322
 Alpha virt. eigenvalues --    0.98735   1.00701   1.01811   1.02316   1.03298
 Alpha virt. eigenvalues --    1.03583   1.04838   1.05572   1.06397   1.06503
 Alpha virt. eigenvalues --    1.08025   1.08822   1.09766   1.11496   1.12972
 Alpha virt. eigenvalues --    1.13762   1.16071   1.16489   1.16662   1.17489
 Alpha virt. eigenvalues --    1.18982   1.19897   1.20782   1.21205   1.21528
 Alpha virt. eigenvalues --    1.22675   1.23109   1.23705   1.25130   1.25972
 Alpha virt. eigenvalues --    1.26577   1.27252   1.27467   1.28848   1.30570
 Alpha virt. eigenvalues --    1.30863   1.32235   1.32595   1.33824   1.34926
 Alpha virt. eigenvalues --    1.35506   1.37989   1.39076   1.39576   1.41069
 Alpha virt. eigenvalues --    1.42029   1.42998   1.45070   1.45999   1.47298
 Alpha virt. eigenvalues --    1.47761   1.48764   1.50038   1.50415   1.52235
 Alpha virt. eigenvalues --    1.53734   1.54078   1.55226   1.55858   1.56297
 Alpha virt. eigenvalues --    1.56781   1.57810   1.58717   1.59163   1.59439
 Alpha virt. eigenvalues --    1.60388   1.61587   1.61877   1.62773   1.63398
 Alpha virt. eigenvalues --    1.64737   1.65971   1.66369   1.66449   1.67457
 Alpha virt. eigenvalues --    1.67824   1.68549   1.69442   1.69934   1.70012
 Alpha virt. eigenvalues --    1.71087   1.71564   1.72142   1.72987   1.73390
 Alpha virt. eigenvalues --    1.74429   1.74938   1.75832   1.76624   1.76949
 Alpha virt. eigenvalues --    1.77648   1.77932   1.78841   1.80059   1.80371
 Alpha virt. eigenvalues --    1.81105   1.82206   1.82642   1.84263   1.85006
 Alpha virt. eigenvalues --    1.86208   1.87278   1.87448   1.88726   1.88808
 Alpha virt. eigenvalues --    1.89247   1.89989   1.90770   1.91249   1.92185
 Alpha virt. eigenvalues --    1.92900   1.94023   1.95431   1.96412   1.96755
 Alpha virt. eigenvalues --    1.97358   1.99452   2.00998   2.01529   2.01690
 Alpha virt. eigenvalues --    2.03204   2.04748   2.05594   2.05970   2.06381
 Alpha virt. eigenvalues --    2.08030   2.08730   2.09401   2.12046   2.12755
 Alpha virt. eigenvalues --    2.14501   2.15741   2.16616   2.17018   2.17414
 Alpha virt. eigenvalues --    2.18413   2.20469   2.20740   2.21400   2.22231
 Alpha virt. eigenvalues --    2.23027   2.24693   2.25599   2.26545   2.28334
 Alpha virt. eigenvalues --    2.29771   2.31548   2.31783   2.32575   2.33255
 Alpha virt. eigenvalues --    2.34442   2.36072   2.37445   2.38348   2.38382
 Alpha virt. eigenvalues --    2.41129   2.41892   2.43737   2.43790   2.45149
 Alpha virt. eigenvalues --    2.47557   2.48231   2.50572   2.51593   2.51957
 Alpha virt. eigenvalues --    2.55725   2.57226   2.59499   2.61091   2.62018
 Alpha virt. eigenvalues --    2.62676   2.63083   2.63717   2.64619   2.64707
 Alpha virt. eigenvalues --    2.65336   2.66323   2.66569   2.67765   2.69091
 Alpha virt. eigenvalues --    2.69556   2.69733   2.70270   2.71286   2.72397
 Alpha virt. eigenvalues --    2.72549   2.73335   2.75000   2.75599   2.76144
 Alpha virt. eigenvalues --    2.76661   2.77097   2.77641   2.78513   2.79765
 Alpha virt. eigenvalues --    2.80025   2.81320   2.82714   2.83817   2.85230
 Alpha virt. eigenvalues --    2.86291   2.86894   2.88684   2.89117   2.89700
 Alpha virt. eigenvalues --    2.90415   2.92190   2.93902   2.94816   2.95789
 Alpha virt. eigenvalues --    2.97383   2.99091   3.00394   3.01539   3.03761
 Alpha virt. eigenvalues --    3.05269   3.06001   3.07041   3.07548   3.09569
 Alpha virt. eigenvalues --    3.11219   3.11921   3.12867   3.13632   3.14669
 Alpha virt. eigenvalues --    3.15485   3.18242   3.19104   3.19527   3.21018
 Alpha virt. eigenvalues --    3.22071   3.23674   3.26280   3.26422   3.28509
 Alpha virt. eigenvalues --    3.28657   3.29421   3.31147   3.31402   3.33432
 Alpha virt. eigenvalues --    3.34355   3.35791   3.36271   3.38787   3.41599
 Alpha virt. eigenvalues --    3.44809   3.45800   3.47515   3.48949   3.49250
 Alpha virt. eigenvalues --    3.58703   3.60186   3.67194   3.69501   3.73749
 Alpha virt. eigenvalues --    3.74566   3.81416   3.82149   3.87466   3.88322
 Alpha virt. eigenvalues --    3.92917   3.94029   3.94728   3.94976   3.97147
 Alpha virt. eigenvalues --    3.97311   3.98596   3.99273   3.99855   4.00882
 Alpha virt. eigenvalues --    4.01889   4.02770   4.03024   4.05243   4.08033
 Alpha virt. eigenvalues --    4.10592   4.11164   4.12435   4.13269   4.14685
 Alpha virt. eigenvalues --    4.16545   4.21250   4.23726   4.27282   4.31804
 Alpha virt. eigenvalues --    4.33711   4.40467   4.41887   4.44945   4.45325
 Alpha virt. eigenvalues --    4.49952   4.81521   4.84611   4.91488   4.93150
 Alpha virt. eigenvalues --    5.00320   5.19863   5.21823   5.27897   5.29299
 Alpha virt. eigenvalues --    5.30784   5.32517   5.47995   5.51350   5.61307
 Alpha virt. eigenvalues --    5.64135   5.65025   5.69563   5.85067   5.86246
 Alpha virt. eigenvalues --    5.86709   5.87619   6.12541   6.14855   7.64099
 Alpha virt. eigenvalues --    7.66334   7.68070   7.76854   7.82494  10.10258
 Alpha virt. eigenvalues --   10.16854  10.22142  10.29666  24.17762  24.21776
 Alpha virt. eigenvalues --   24.22817  24.26695  24.28351  24.28735  24.39934
 Alpha virt. eigenvalues --   24.41466  24.41979  24.42239  26.38251  26.52032
 Alpha virt. eigenvalues --   26.89487  32.99123  36.03356  36.11861  43.74729
 Alpha virt. eigenvalues --   43.79030  43.84601  50.47183  50.49535  50.54579
 Alpha virt. eigenvalues --   50.55913  50.59452  50.62539 185.51903 217.15620
 Alpha virt. eigenvalues --  982.30900
  Beta  occ. eigenvalues -- -325.38165-102.74829 -39.72456 -34.79779 -34.79739
  Beta  occ. eigenvalues --  -34.78870 -19.79492 -19.77418 -19.74950 -19.73317
  Beta  occ. eigenvalues --  -19.71455 -19.71295 -14.95653 -14.85164 -10.80767
  Beta  occ. eigenvalues --  -10.78102 -10.70927 -10.66623 -10.63816 -10.61345
  Beta  occ. eigenvalues --  -10.59387 -10.59231 -10.57948 -10.57694  -9.82504
  Beta  occ. eigenvalues --   -7.47414  -7.47275  -7.47266  -4.71793  -3.14164
  Beta  occ. eigenvalues --   -3.13239  -3.13191  -1.33972  -1.32203  -1.24964
  Beta  occ. eigenvalues --   -1.22330  -1.18765  -1.18638  -1.17536  -1.08087
  Beta  occ. eigenvalues --   -0.97470  -0.94038  -0.88486  -0.86510  -0.86081
  Beta  occ. eigenvalues --   -0.82101  -0.80188  -0.79453  -0.75672  -0.75319
  Beta  occ. eigenvalues --   -0.71318  -0.69706  -0.67764  -0.67215  -0.66600
  Beta  occ. eigenvalues --   -0.65611  -0.65023  -0.64724  -0.63850  -0.62029
  Beta  occ. eigenvalues --   -0.61571  -0.59282  -0.58592  -0.57462  -0.56446
  Beta  occ. eigenvalues --   -0.55443  -0.55099  -0.53781  -0.53397  -0.53034
  Beta  occ. eigenvalues --   -0.52919  -0.52455  -0.51299  -0.51056  -0.50719
  Beta  occ. eigenvalues --   -0.49429  -0.48827  -0.47960  -0.47449  -0.46421
  Beta  occ. eigenvalues --   -0.46271  -0.46026  -0.45222  -0.44409  -0.44122
  Beta  occ. eigenvalues --   -0.43766  -0.43561  -0.43501  -0.42248  -0.42085
  Beta  occ. eigenvalues --   -0.41677  -0.40716  -0.39838  -0.37488  -0.34344
  Beta  occ. eigenvalues --   -0.34243
  Beta virt. eigenvalues --   -0.04064  -0.01700  -0.00899   0.00218   0.00659
  Beta virt. eigenvalues --    0.00976   0.01362   0.02168   0.02478   0.02827
  Beta virt. eigenvalues --    0.03678   0.03951   0.04076   0.04365   0.04488
  Beta virt. eigenvalues --    0.05086   0.05395   0.05581   0.06134   0.06491
  Beta virt. eigenvalues --    0.06656   0.07409   0.07681   0.07820   0.08228
  Beta virt. eigenvalues --    0.08245   0.08766   0.08977   0.09468   0.09566
  Beta virt. eigenvalues --    0.09867   0.10269   0.10567   0.10807   0.11153
  Beta virt. eigenvalues --    0.11540   0.12019   0.12392   0.12797   0.12908
  Beta virt. eigenvalues --    0.13134   0.13322   0.13376   0.13732   0.13930
  Beta virt. eigenvalues --    0.14262   0.14328   0.14818   0.14902   0.15081
  Beta virt. eigenvalues --    0.15218   0.15313   0.15775   0.15893   0.16488
  Beta virt. eigenvalues --    0.16650   0.16805   0.17101   0.17281   0.17563
  Beta virt. eigenvalues --    0.17664   0.17846   0.18070   0.18230   0.18874
  Beta virt. eigenvalues --    0.18986   0.19159   0.19348   0.19616   0.19756
  Beta virt. eigenvalues --    0.20123   0.20231   0.20473   0.20558   0.20834
  Beta virt. eigenvalues --    0.21101   0.21541   0.22042   0.22164   0.22343
  Beta virt. eigenvalues --    0.22638   0.23052   0.23145   0.23786   0.24136
  Beta virt. eigenvalues --    0.24295   0.24487   0.24980   0.25542   0.25817
  Beta virt. eigenvalues --    0.26134   0.26271   0.26550   0.27129   0.27488
  Beta virt. eigenvalues --    0.27727   0.27943   0.28375   0.28471   0.28703
  Beta virt. eigenvalues --    0.29161   0.29305   0.29806   0.29926   0.30107
  Beta virt. eigenvalues --    0.30521   0.30902   0.31138   0.31257   0.31893
  Beta virt. eigenvalues --    0.32103   0.32391   0.33071   0.33256   0.33768
  Beta virt. eigenvalues --    0.34117   0.34398   0.34926   0.35328   0.35478
  Beta virt. eigenvalues --    0.35927   0.36074   0.36542   0.36681   0.37263
  Beta virt. eigenvalues --    0.38271   0.38707   0.38726   0.38934   0.39197
  Beta virt. eigenvalues --    0.39499   0.40237   0.40350   0.40947   0.41267
  Beta virt. eigenvalues --    0.41870   0.42116   0.42310   0.43126   0.44162
  Beta virt. eigenvalues --    0.44221   0.44748   0.45389   0.46048   0.46535
  Beta virt. eigenvalues --    0.47261   0.47778   0.48337   0.49235   0.49418
  Beta virt. eigenvalues --    0.49674   0.50086   0.50905   0.51236   0.52004
  Beta virt. eigenvalues --    0.52413   0.52883   0.53675   0.53846   0.54048
  Beta virt. eigenvalues --    0.55452   0.56498   0.57029   0.57584   0.57701
  Beta virt. eigenvalues --    0.58260   0.58979   0.59253   0.59392   0.60574
  Beta virt. eigenvalues --    0.61132   0.62154   0.63237   0.63295   0.63434
  Beta virt. eigenvalues --    0.64261   0.64730   0.65304   0.65683   0.66348
  Beta virt. eigenvalues --    0.66676   0.67473   0.68077   0.68932   0.69855
  Beta virt. eigenvalues --    0.70317   0.71312   0.71681   0.71902   0.72305
  Beta virt. eigenvalues --    0.73133   0.73300   0.74501   0.74618   0.74838
  Beta virt. eigenvalues --    0.75374   0.75581   0.76322   0.77067   0.77328
  Beta virt. eigenvalues --    0.77511   0.77916   0.78744   0.79869   0.80161
  Beta virt. eigenvalues --    0.80467   0.80950   0.81610   0.81992   0.83248
  Beta virt. eigenvalues --    0.83991   0.84303   0.85196   0.85420   0.86574
  Beta virt. eigenvalues --    0.87234   0.87602   0.88707   0.89634   0.89850
  Beta virt. eigenvalues --    0.90228   0.91895   0.93133   0.96253   0.97212
  Beta virt. eigenvalues --    0.98395   0.98900   1.00759   1.02021   1.02365
  Beta virt. eigenvalues --    1.03401   1.03791   1.04943   1.05617   1.06449
  Beta virt. eigenvalues --    1.06617   1.08073   1.08970   1.09803   1.11571
  Beta virt. eigenvalues --    1.13067   1.13895   1.16152   1.16549   1.16717
  Beta virt. eigenvalues --    1.17524   1.19039   1.19914   1.20945   1.21266
  Beta virt. eigenvalues --    1.21608   1.22739   1.23201   1.23765   1.25168
  Beta virt. eigenvalues --    1.26154   1.26599   1.27297   1.27517   1.28890
  Beta virt. eigenvalues --    1.30616   1.30909   1.32306   1.32619   1.33883
  Beta virt. eigenvalues --    1.34974   1.35553   1.38036   1.39186   1.39638
  Beta virt. eigenvalues --    1.41127   1.42128   1.43093   1.45140   1.46095
  Beta virt. eigenvalues --    1.47489   1.47809   1.48828   1.50073   1.50477
  Beta virt. eigenvalues --    1.52279   1.53837   1.54158   1.55249   1.55863
  Beta virt. eigenvalues --    1.56344   1.56800   1.57842   1.58761   1.59216
  Beta virt. eigenvalues --    1.59453   1.60438   1.61681   1.61909   1.62819
  Beta virt. eigenvalues --    1.63516   1.64991   1.66043   1.66472   1.66485
  Beta virt. eigenvalues --    1.67473   1.67843   1.68625   1.69469   1.69956
  Beta virt. eigenvalues --    1.70077   1.71120   1.71688   1.72191   1.73032
  Beta virt. eigenvalues --    1.73412   1.74487   1.74968   1.75861   1.76679
  Beta virt. eigenvalues --    1.76976   1.77673   1.78016   1.78882   1.80083
  Beta virt. eigenvalues --    1.80420   1.81143   1.82271   1.82675   1.84309
  Beta virt. eigenvalues --    1.85040   1.86265   1.87388   1.87475   1.88758
  Beta virt. eigenvalues --    1.89008   1.89421   1.90093   1.91048   1.91354
  Beta virt. eigenvalues --    1.92216   1.93084   1.94054   1.95464   1.96519
  Beta virt. eigenvalues --    1.96842   1.97433   1.99507   2.01448   2.01557
  Beta virt. eigenvalues --    2.01889   2.03359   2.05026   2.05672   2.06375
  Beta virt. eigenvalues --    2.06561   2.08334   2.08964   2.09521   2.12197
  Beta virt. eigenvalues --    2.12823   2.14540   2.15824   2.16673   2.17029
  Beta virt. eigenvalues --    2.17484   2.18484   2.20538   2.20765   2.21431
  Beta virt. eigenvalues --    2.22351   2.23109   2.24921   2.25672   2.26574
  Beta virt. eigenvalues --    2.28692   2.30014   2.31767   2.32380   2.33336
  Beta virt. eigenvalues --    2.33504   2.34892   2.36146   2.38139   2.38558
  Beta virt. eigenvalues --    2.39620   2.41349   2.42046   2.43850   2.44011
  Beta virt. eigenvalues --    2.45192   2.47561   2.48875   2.51030   2.51622
  Beta virt. eigenvalues --    2.51988   2.55938   2.57234   2.59547   2.61107
  Beta virt. eigenvalues --    2.62029   2.62980   2.63089   2.63736   2.64689
  Beta virt. eigenvalues --    2.64744   2.65341   2.66378   2.66598   2.67919
  Beta virt. eigenvalues --    2.69130   2.69583   2.69838   2.70482   2.71358
  Beta virt. eigenvalues --    2.72482   2.72566   2.73449   2.75076   2.75664
  Beta virt. eigenvalues --    2.76258   2.76727   2.77110   2.77689   2.78595
  Beta virt. eigenvalues --    2.79780   2.80086   2.81346   2.82749   2.83839
  Beta virt. eigenvalues --    2.85257   2.86310   2.86933   2.88693   2.89186
  Beta virt. eigenvalues --    2.89748   2.90443   2.92222   2.93950   2.94858
  Beta virt. eigenvalues --    2.95836   2.97447   2.99113   3.00636   3.01714
  Beta virt. eigenvalues --    3.03863   3.05308   3.06064   3.07093   3.07603
  Beta virt. eigenvalues --    3.09587   3.11322   3.11958   3.12915   3.13769
  Beta virt. eigenvalues --    3.14708   3.15649   3.18276   3.19151   3.19538
  Beta virt. eigenvalues --    3.21062   3.22118   3.23720   3.26341   3.26455
  Beta virt. eigenvalues --    3.28538   3.28693   3.29429   3.31163   3.31412
  Beta virt. eigenvalues --    3.33559   3.34386   3.35838   3.36305   3.38946
  Beta virt. eigenvalues --    3.41676   3.44888   3.45815   3.47546   3.49058
  Beta virt. eigenvalues --    3.49331   3.58711   3.60223   3.67273   3.69539
  Beta virt. eigenvalues --    3.73866   3.74734   3.81512   3.82317   3.87472
  Beta virt. eigenvalues --    3.88407   3.92921   3.94034   3.94734   3.95000
  Beta virt. eigenvalues --    3.97191   3.97365   3.98839   3.99777   4.00628
  Beta virt. eigenvalues --    4.00954   4.02414   4.04059   4.05512   4.05956
  Beta virt. eigenvalues --    4.09468   4.11162   4.12891   4.14485   4.15253
  Beta virt. eigenvalues --    4.16404   4.17708   4.22140   4.24237   4.28350
  Beta virt. eigenvalues --    4.32938   4.34281   4.40495   4.42010   4.44950
  Beta virt. eigenvalues --    4.45442   4.50189   4.81522   4.84616   4.91619
  Beta virt. eigenvalues --    4.93157   5.00444   5.19857   5.21820   5.27901
  Beta virt. eigenvalues --    5.29427   5.30809   5.32596   5.48332   5.51473
  Beta virt. eigenvalues --    5.61341   5.64171   5.65035   5.69588   5.85128
  Beta virt. eigenvalues --    5.86312   5.86724   5.87619   6.12640   6.14992
  Beta virt. eigenvalues --    7.65790   7.67955   7.70029   7.84226   7.88430
  Beta virt. eigenvalues --   10.10414  10.20826  10.23199  10.33738  24.17765
  Beta virt. eigenvalues --   24.21778  24.22815  24.26693  24.28350  24.28735
  Beta virt. eigenvalues --   24.39934  24.41467  24.41979  24.42239  26.38284
  Beta virt. eigenvalues --   26.52065  26.89635  33.02030  36.03356  36.12058
  Beta virt. eigenvalues --   43.77794  43.79895  43.87712  50.47200  50.49561
  Beta virt. eigenvalues --   50.54574  50.55908  50.59538  50.62647 185.52928
  Beta virt. eigenvalues --  217.15667 982.31091
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    6.447665  -0.351249   0.376773   0.337813   0.449952  -0.425670
     2  C   -0.351249  12.865774  -0.042345   0.052146  -0.059694  -1.167195
     3  H    0.376773  -0.042345   0.569917  -0.041286  -0.023827   0.033078
     4  H    0.337813   0.052146  -0.041286   0.506772  -0.031207  -0.025266
     5  H    0.449952  -0.059694  -0.023827  -0.031207   0.528642   0.010141
     6  C   -0.425670  -1.167195   0.033078  -0.025266   0.010141   6.768358
     7  H   -0.027879   0.025316  -0.000809   0.010311  -0.001091   0.366513
     8  H    0.016429  -0.063232  -0.006569  -0.002334   0.003407   0.418225
     9  H    0.016828   0.021119   0.003219   0.001744   0.000163   0.374192
    10  C   -0.685282 -11.039793   0.067021   0.063021  -0.083867   1.214424
    11  H   -0.122958   0.423859  -0.014480   0.012549  -0.020246  -0.103479
    12  C    0.736815   3.402917  -0.090437  -0.050268   0.039897  -0.868543
    13  N    0.107799   1.492743  -0.015840  -0.008411   0.013560  -0.092265
    14  H   -0.049093  -0.155649  -0.000293   0.010855  -0.005250  -0.082474
    15  H    0.018441   0.275766   0.004632  -0.002635   0.001281  -0.049402
    16  H    0.012279  -0.065006  -0.000552  -0.000243   0.000160   0.029455
    17  O    0.033268   0.016746   0.004596  -0.003636   0.000433   0.005401
    18  O    0.023892  -0.027377  -0.011251  -0.008536   0.004760   0.002345
    19  H    0.007745   0.039557  -0.004041  -0.000157   0.000170  -0.010491
    20  C    0.002241   0.057157  -0.002535  -0.000011   0.000444  -0.001044
    21  C    0.000037  -0.004359   0.000271  -0.000011  -0.000033  -0.000172
    22  C    0.000089  -0.000273  -0.000009   0.000001   0.000001   0.000012
    23  H   -0.000008   0.000079   0.000000   0.000000   0.000000  -0.000001
    24  H    0.000002  -0.000018  -0.000001   0.000000   0.000000   0.000000
    25  H   -0.000007  -0.000123   0.000017  -0.000002  -0.000001   0.000001
    26  C   -0.000138   0.001409   0.000015  -0.000003   0.000005  -0.000017
    27  H    0.000000  -0.000012  -0.000001  -0.000001   0.000000  -0.000005
    28  H   -0.000004   0.000010   0.000002   0.000000   0.000000  -0.000001
    29  H    0.000032  -0.000131   0.000014   0.000001  -0.000002  -0.000017
    30  H   -0.000075  -0.000292  -0.000059   0.000004   0.000005   0.000106
    31  N   -0.000579  -0.000311  -0.000011   0.000001  -0.000005  -0.000023
    32  H   -0.000070   0.000537  -0.000034   0.000002   0.000004   0.000001
    33  H    0.000040  -0.002032   0.000315  -0.000012  -0.000025   0.000071
    34  C    0.012239  -0.023886   0.001034  -0.000144   0.000045   0.000429
    35  H   -0.000120   0.002391  -0.000198  -0.000001   0.000027   0.000144
    36  O    0.000211  -0.000384   0.000080   0.000009  -0.000009  -0.000284
    37  O   -0.001787   0.018284  -0.000765  -0.000031   0.000175   0.002647
    38  H    0.000317  -0.002121   0.000091   0.000007  -0.000014  -0.000015
    39  H    0.000360  -0.000677   0.000119  -0.000015   0.000012   0.000134
    40  Cu  -0.173601  -0.152625   0.004898  -0.003745   0.000866   0.156593
    41  Cl  -0.000561   0.007483   0.001599   0.000062  -0.000323   0.020926
    42  O    0.003793  -0.020183  -0.000120   0.000138   0.000008  -0.000599
    43  O    0.017744   0.146037  -0.001865  -0.000532   0.002119  -0.017210
    44  H    0.001792  -0.012384   0.000718   0.000028  -0.000193  -0.001610
    45  H   -0.002201   0.016146  -0.000067  -0.000222   0.000412   0.003059
    46  H   -0.000176  -0.000804  -0.000141   0.000046  -0.000011   0.000105
    47  H    0.000156   0.003436   0.000104   0.000011  -0.000004  -0.000008
               7          8          9         10         11         12
     1  C   -0.027879   0.016429   0.016828  -0.685282  -0.122958   0.736815
     2  C    0.025316  -0.063232   0.021119 -11.039793   0.423859   3.402917
     3  H   -0.000809  -0.006569   0.003219   0.067021  -0.014480  -0.090437
     4  H    0.010311  -0.002334   0.001744   0.063021   0.012549  -0.050268
     5  H   -0.001091   0.003407   0.000163  -0.083867  -0.020246   0.039897
     6  C    0.366513   0.418225   0.374192   1.214424  -0.103479  -0.868543
     7  H    0.524079  -0.043135  -0.030220   0.052896   0.011659  -0.039091
     8  H   -0.043135   0.617721  -0.036328  -0.062281  -0.007093   0.016006
     9  H   -0.030220  -0.036328   0.533749  -0.078773  -0.015540   0.017410
    10  C    0.052896  -0.062281  -0.078773  31.566598   0.280243 -11.152273
    11  H    0.011659  -0.007093  -0.015540   0.280243   0.520823  -0.136337
    12  C   -0.039091   0.016006   0.017410 -11.152273  -0.136337  12.707282
    13  N   -0.008025   0.016003   0.014656  -3.954944  -0.038086   1.359552
    14  H    0.002011  -0.008701   0.001021   1.050578   0.018517  -0.299982
    15  H   -0.005696  -0.031526   0.009592  -0.442636  -0.023259   0.140588
    16  H    0.001242   0.005532  -0.000269   0.092040   0.001216  -0.069232
    17  O    0.000161  -0.003347   0.001376  -0.211879  -0.011175   0.353382
    18  O    0.000899  -0.000909   0.000368  -0.146344   0.004947   0.474221
    19  H   -0.000746   0.000009   0.000137  -0.147952  -0.000709   0.120129
    20  C   -0.000054   0.000348   0.000174  -0.257297  -0.008836   0.155340
    21  C    0.000013  -0.000088  -0.000016   0.014169   0.001131  -0.014317
    22  C   -0.000001   0.000000   0.000001   0.001562  -0.000120   0.001763
    23  H    0.000000   0.000002   0.000000  -0.000310   0.000003   0.000276
    24  H    0.000000   0.000000   0.000000  -0.000017  -0.000007   0.000146
    25  H    0.000001  -0.000016   0.000000   0.001717  -0.000003  -0.001531
    26  C    0.000001  -0.000054   0.000001  -0.003147  -0.000079  -0.000532
    27  H    0.000001  -0.000002  -0.000001  -0.000415   0.000035  -0.000381
    28  H    0.000000   0.000000   0.000000  -0.000013   0.000017  -0.000121
    29  H    0.000000  -0.000015   0.000003   0.001269  -0.000074  -0.000120
    30  H    0.000000   0.000201  -0.000015  -0.003866   0.000145   0.002367
    31  N    0.000007  -0.000056  -0.000022  -0.002412   0.000714   0.001328
    32  H    0.000000  -0.000002   0.000000  -0.001771  -0.000135   0.001259
    33  H    0.000005  -0.000010  -0.000006   0.007285   0.000496  -0.005809
    34  C   -0.000241   0.000293   0.000380   0.006005   0.002442   0.048076
    35  H   -0.000006   0.000026   0.000009  -0.006909  -0.000333   0.003999
    36  O   -0.000003  -0.000041   0.000002  -0.002900   0.000228   0.001847
    37  O   -0.000132   0.000349   0.000069  -0.087408  -0.003401   0.054221
    38  H   -0.000006  -0.000006   0.000005   0.007458   0.000180  -0.001751
    39  H   -0.000015   0.000103   0.000008   0.001763   0.001040  -0.005118
    40  Cu  -0.002483   0.031451  -0.006641   0.713889  -0.029972  -1.087125
    41  Cl   0.000205  -0.006306   0.001213   0.210446   0.009208  -0.262789
    42  O   -0.000064   0.000509  -0.000011   0.079375  -0.000650   0.036893
    43  O   -0.001564  -0.000824   0.002022  -0.253389  -0.033631   0.152385
    44  H   -0.000048   0.000094   0.000158   0.029592   0.004519  -0.013409
    45  H    0.000085  -0.000295   0.000370  -0.009512  -0.001799  -0.015621
    46  H   -0.000027   0.000079  -0.000007   0.001586   0.000631  -0.005992
    47  H   -0.000043  -0.000192   0.000065  -0.019242  -0.000138   0.009057
              13         14         15         16         17         18
     1  C    0.107799  -0.049093   0.018441   0.012279   0.033268   0.023892
     2  C    1.492743  -0.155649   0.275766  -0.065006   0.016746  -0.027377
     3  H   -0.015840  -0.000293   0.004632  -0.000552   0.004596  -0.011251
     4  H   -0.008411   0.010855  -0.002635  -0.000243  -0.003636  -0.008536
     5  H    0.013560  -0.005250   0.001281   0.000160   0.000433   0.004760
     6  C   -0.092265  -0.082474  -0.049402   0.029455   0.005401   0.002345
     7  H   -0.008025   0.002011  -0.005696   0.001242   0.000161   0.000899
     8  H    0.016003  -0.008701  -0.031526   0.005532  -0.003347  -0.000909
     9  H    0.014656   0.001021   0.009592  -0.000269   0.001376   0.000368
    10  C   -3.954944   1.050578  -0.442636   0.092040  -0.211879  -0.146344
    11  H   -0.038086   0.018517  -0.023259   0.001216  -0.011175   0.004947
    12  C    1.359552  -0.299982   0.140588  -0.069232   0.353382   0.474221
    13  N    7.576173  -0.213475   0.390768   0.340400   0.012529   0.000308
    14  H   -0.213475   0.446594   0.005181  -0.008677  -0.013610  -0.019058
    15  H    0.390768   0.005181   0.532119  -0.052088   0.017702   0.003107
    16  H    0.340400  -0.008677  -0.052088   0.358242  -0.000640  -0.001691
    17  O    0.012529  -0.013610   0.017702  -0.000640   8.000322  -0.089832
    18  O    0.000308  -0.019058   0.003107  -0.001691  -0.089832   7.664922
    19  H    0.007639   0.003126   0.001400  -0.001417  -0.009607   0.290611
    20  C    0.024150  -0.005305  -0.004797   0.005046   0.020024  -0.002551
    21  C    0.000257   0.000426   0.001103  -0.000551   0.000063   0.000158
    22  C   -0.000398   0.000010  -0.000042   0.000136   0.000591  -0.000100
    23  H    0.000083  -0.000018  -0.000038   0.000009  -0.000063   0.000007
    24  H    0.000021   0.000000   0.000009   0.000000   0.000034  -0.000004
    25  H   -0.000260   0.000056   0.000321  -0.000184  -0.000244   0.000006
    26  C    0.001192  -0.000033   0.001169  -0.000662  -0.000370   0.000062
    27  H    0.000007  -0.000006   0.000022  -0.000007  -0.000091   0.000002
    28  H    0.000045   0.000002   0.000003  -0.000041   0.000039   0.000002
    29  H   -0.000104   0.000034   0.000193  -0.000012   0.000121  -0.000001
    30  H    0.000256  -0.000191  -0.002702   0.000733   0.000041  -0.000010
    31  N    0.001444   0.000011   0.001142  -0.000474   0.002475   0.000159
    32  H    0.000275  -0.000030   0.000053  -0.000021   0.000219  -0.000001
    33  H   -0.000694   0.000145  -0.000036   0.000012  -0.000508   0.000196
    34  C   -0.038338   0.002219  -0.003231   0.014204   0.014269  -0.007702
    35  H    0.000753  -0.000211  -0.000133   0.000242   0.001539  -0.000498
    36  O   -0.000533   0.000198   0.000309  -0.000015   0.001549   0.000354
    37  O    0.025006  -0.000907   0.001423   0.000569  -0.021116  -0.000993
    38  H   -0.002170   0.000508   0.000009   0.000460  -0.003769   0.000379
    39  H   -0.000946   0.000083  -0.000757   0.000282  -0.002198   0.000016
    40  Cu  -0.167914  -0.030043  -0.030438  -0.033948   0.129018  -0.018305
    41  Cl   0.010290   0.001277   0.024834   0.035962  -0.023636  -0.000307
    42  O   -0.092670   0.000202  -0.004305   0.009817   0.000231  -0.001508
    43  O   -0.045809   0.000188   0.019542   0.000201   0.000902  -0.000050
    44  H    0.003496   0.000651  -0.002429   0.001135   0.000516   0.000018
    45  H    0.009002  -0.000635   0.001986   0.000365   0.000046   0.000038
    46  H    0.004048   0.000306  -0.000084   0.001447  -0.002706  -0.000241
    47  H    0.009937   0.000199   0.002187  -0.000808   0.001973   0.000250
              19         20         21         22         23         24
     1  C    0.007745   0.002241   0.000037   0.000089  -0.000008   0.000002
     2  C    0.039557   0.057157  -0.004359  -0.000273   0.000079  -0.000018
     3  H   -0.004041  -0.002535   0.000271  -0.000009   0.000000  -0.000001
     4  H   -0.000157  -0.000011  -0.000011   0.000001   0.000000   0.000000
     5  H    0.000170   0.000444  -0.000033   0.000001   0.000000   0.000000
     6  C   -0.010491  -0.001044  -0.000172   0.000012  -0.000001   0.000000
     7  H   -0.000746  -0.000054   0.000013  -0.000001   0.000000   0.000000
     8  H    0.000009   0.000348  -0.000088   0.000000   0.000002   0.000000
     9  H    0.000137   0.000174  -0.000016   0.000001   0.000000   0.000000
    10  C   -0.147952  -0.257297   0.014169   0.001562  -0.000310  -0.000017
    11  H   -0.000709  -0.008836   0.001131  -0.000120   0.000003  -0.000007
    12  C    0.120129   0.155340  -0.014317   0.001763   0.000276   0.000146
    13  N    0.007639   0.024150   0.000257  -0.000398   0.000083   0.000021
    14  H    0.003126  -0.005305   0.000426   0.000010  -0.000018   0.000000
    15  H    0.001400  -0.004797   0.001103  -0.000042  -0.000038   0.000009
    16  H   -0.001417   0.005046  -0.000551   0.000136   0.000009   0.000000
    17  O   -0.009607   0.020024   0.000063   0.000591  -0.000063   0.000034
    18  O    0.290611  -0.002551   0.000158  -0.000100   0.000007  -0.000004
    19  H    0.356489   0.003633  -0.000128  -0.000031   0.000032   0.000000
    20  C    0.003633  22.161639  -3.985736   0.359924   0.055438   0.056337
    21  C   -0.000128  -3.985736   8.810070  -0.337529  -0.066467  -0.070987
    22  C   -0.000031   0.359924  -0.337529   5.878668   0.392871   0.405086
    23  H    0.000032   0.055438  -0.066467   0.392871   0.544244  -0.013934
    24  H    0.000000   0.056337  -0.070987   0.405086  -0.013934   0.503652
    25  H   -0.000080  -0.107165   0.088691   0.375342  -0.056032  -0.035792
    26  C    0.000026  -0.014202  -0.502157  -0.172755   0.015329   0.003769
    27  H   -0.000007  -0.074644   0.577048  -0.026473  -0.015846  -0.021907
    28  H   -0.000003  -0.072085  -0.120929  -0.003144   0.001588  -0.009741
    29  H    0.000007  -0.179922   0.055051   0.010573  -0.002684   0.002163
    30  H    0.000011   0.095713   0.038113  -0.031077   0.002601  -0.000176
    31  N   -0.000102  -2.253908   0.461974   0.018384  -0.012139  -0.003417
    32  H    0.000003   0.080658   0.017828  -0.011334   0.001148   0.001029
    33  H   -0.000065  -0.022616   0.006295   0.004782  -0.000161  -0.000856
    34  C   -0.004226  -8.816014   0.749547  -0.096674  -0.013713  -0.015293
    35  H   -0.000254   0.850376  -0.194513   0.002124  -0.001011   0.007184
    36  O    0.000217   0.248086  -0.011706   0.015345  -0.009032   0.001748
    37  O    0.000656  -0.633409   0.004290   0.002333   0.003388  -0.001340
    38  H    0.000506  -0.216467   0.004436   0.006477   0.003011  -0.001001
    39  H   -0.000128  -0.016275   0.032462  -0.003449  -0.000122  -0.001396
    40  Cu  -0.016910  -1.067929   0.158696  -0.045834   0.002087  -0.000568
    41  Cl  -0.001747   0.033046  -0.001320  -0.001217  -0.000189  -0.000213
    42  O    0.000943   0.073487  -0.015640   0.005748   0.000286  -0.000017
    43  O    0.001428  -0.007334  -0.001016   0.001018  -0.000013   0.000001
    44  H   -0.000140   0.000768  -0.000477   0.000238  -0.000002  -0.000019
    45  H    0.000208   0.016682  -0.002633   0.000220   0.000004   0.000033
    46  H   -0.000077  -0.022309  -0.001039  -0.000374   0.000310   0.000066
    47  H    0.000209   0.007854  -0.000135   0.000500   0.000067  -0.000053
              25         26         27         28         29         30
     1  C   -0.000007  -0.000138   0.000000  -0.000004   0.000032  -0.000075
     2  C   -0.000123   0.001409  -0.000012   0.000010  -0.000131  -0.000292
     3  H    0.000017   0.000015  -0.000001   0.000002   0.000014  -0.000059
     4  H   -0.000002  -0.000003  -0.000001   0.000000   0.000001   0.000004
     5  H   -0.000001   0.000005   0.000000   0.000000  -0.000002   0.000005
     6  C    0.000001  -0.000017  -0.000005  -0.000001  -0.000017   0.000106
     7  H    0.000001   0.000001   0.000001   0.000000   0.000000   0.000000
     8  H   -0.000016  -0.000054  -0.000002   0.000000  -0.000015   0.000201
     9  H    0.000000   0.000001  -0.000001   0.000000   0.000003  -0.000015
    10  C    0.001717  -0.003147  -0.000415  -0.000013   0.001269  -0.003866
    11  H   -0.000003  -0.000079   0.000035   0.000017  -0.000074   0.000145
    12  C   -0.001531  -0.000532  -0.000381  -0.000121  -0.000120   0.002367
    13  N   -0.000260   0.001192   0.000007   0.000045  -0.000104   0.000256
    14  H    0.000056  -0.000033  -0.000006   0.000002   0.000034  -0.000191
    15  H    0.000321   0.001169   0.000022   0.000003   0.000193  -0.002702
    16  H   -0.000184  -0.000662  -0.000007  -0.000041  -0.000012   0.000733
    17  O   -0.000244  -0.000370  -0.000091   0.000039   0.000121   0.000041
    18  O    0.000006   0.000062   0.000002   0.000002  -0.000001  -0.000010
    19  H   -0.000080   0.000026  -0.000007  -0.000003   0.000007   0.000011
    20  C   -0.107165  -0.014202  -0.074644  -0.072085  -0.179922   0.095713
    21  C    0.088691  -0.502157   0.577048  -0.120929   0.055051   0.038113
    22  C    0.375342  -0.172755  -0.026473  -0.003144   0.010573  -0.031077
    23  H   -0.056032   0.015329  -0.015846   0.001588  -0.002684   0.002601
    24  H   -0.035792   0.003769  -0.021907  -0.009741   0.002163  -0.000176
    25  H    0.547283  -0.027939   0.016361   0.006816  -0.001764  -0.006393
    26  C   -0.027939   6.050096  -0.134280   0.471367   0.395403   0.269914
    27  H    0.016361  -0.134280   0.498704  -0.011876  -0.008641   0.013374
    28  H    0.006816   0.471367  -0.011876   0.488782  -0.009080  -0.032380
    29  H   -0.001764   0.395403  -0.008641  -0.009080   0.535343  -0.071351
    30  H   -0.006393   0.269914   0.013374  -0.032380  -0.071351   0.624209
    31  N    0.000655   0.095595  -0.022699   0.013511   0.072914  -0.055221
    32  H    0.000206  -0.009120  -0.001966   0.000029  -0.011283   0.003925
    33  H   -0.000576   0.003170   0.000697   0.000680   0.006143  -0.002872
    34  C    0.005202   0.129370  -0.053717   0.070431   0.068889  -0.069481
    35  H   -0.004620   0.020383  -0.017030  -0.004157  -0.000522   0.000854
    36  O    0.005656   0.000888   0.000660  -0.001478  -0.000210  -0.006023
    37  O    0.001077   0.043295  -0.007507   0.004079   0.001347   0.006150
    38  H   -0.002349   0.003460   0.002629  -0.000300   0.000183   0.001899
    39  H    0.000195  -0.021730   0.010467  -0.001409  -0.012283   0.014711
    40  Cu   0.013910   0.070605   0.000147   0.006965  -0.005253   0.001120
    41  Cl  -0.003424  -0.021398   0.000351  -0.000772  -0.002644   0.029654
    42  O   -0.001334  -0.003307  -0.000287  -0.000286   0.000718  -0.001378
    43  O   -0.000152  -0.003357  -0.000144  -0.000115   0.000133   0.000883
    44  H    0.000117   0.000313  -0.000057   0.000080   0.000559  -0.001336
    45  H   -0.000044  -0.000267  -0.000225  -0.000107   0.000083  -0.000182
    46  H   -0.001955   0.000863  -0.000319   0.000076   0.000013   0.000320
    47  H   -0.001598  -0.000483   0.000018  -0.000164   0.000059   0.000909
              31         32         33         34         35         36
     1  C   -0.000579  -0.000070   0.000040   0.012239  -0.000120   0.000211
     2  C   -0.000311   0.000537  -0.002032  -0.023886   0.002391  -0.000384
     3  H   -0.000011  -0.000034   0.000315   0.001034  -0.000198   0.000080
     4  H    0.000001   0.000002  -0.000012  -0.000144  -0.000001   0.000009
     5  H   -0.000005   0.000004  -0.000025   0.000045   0.000027  -0.000009
     6  C   -0.000023   0.000001   0.000071   0.000429   0.000144  -0.000284
     7  H    0.000007   0.000000   0.000005  -0.000241  -0.000006  -0.000003
     8  H   -0.000056  -0.000002  -0.000010   0.000293   0.000026  -0.000041
     9  H   -0.000022   0.000000  -0.000006   0.000380   0.000009   0.000002
    10  C   -0.002412  -0.001771   0.007285   0.006005  -0.006909  -0.002900
    11  H    0.000714  -0.000135   0.000496   0.002442  -0.000333   0.000228
    12  C    0.001328   0.001259  -0.005809   0.048076   0.003999   0.001847
    13  N    0.001444   0.000275  -0.000694  -0.038338   0.000753  -0.000533
    14  H    0.000011  -0.000030   0.000145   0.002219  -0.000211   0.000198
    15  H    0.001142   0.000053  -0.000036  -0.003231  -0.000133   0.000309
    16  H   -0.000474  -0.000021   0.000012   0.014204   0.000242  -0.000015
    17  O    0.002475   0.000219  -0.000508   0.014269   0.001539   0.001549
    18  O    0.000159  -0.000001   0.000196  -0.007702  -0.000498   0.000354
    19  H   -0.000102   0.000003  -0.000065  -0.004226  -0.000254   0.000217
    20  C   -2.253908   0.080658  -0.022616  -8.816014   0.850376   0.248086
    21  C    0.461974   0.017828   0.006295   0.749547  -0.194513  -0.011706
    22  C    0.018384  -0.011334   0.004782  -0.096674   0.002124   0.015345
    23  H   -0.012139   0.001148  -0.000161  -0.013713  -0.001011  -0.009032
    24  H   -0.003417   0.001029  -0.000856  -0.015293   0.007184   0.001748
    25  H    0.000655   0.000206  -0.000576   0.005202  -0.004620   0.005656
    26  C    0.095595  -0.009120   0.003170   0.129370   0.020383   0.000888
    27  H   -0.022699  -0.001966   0.000697  -0.053717  -0.017030   0.000660
    28  H    0.013511   0.000029   0.000680   0.070431  -0.004157  -0.001478
    29  H    0.072914  -0.011283   0.006143   0.068889  -0.000522  -0.000210
    30  H   -0.055221   0.003925  -0.002872  -0.069481   0.000854  -0.006023
    31  N    7.111160   0.254217   0.349719   0.869249  -0.081492  -0.002490
    32  H    0.254217   0.326273  -0.013639  -0.021982  -0.001156   0.002123
    33  H    0.349719  -0.013639   0.302347   0.010400  -0.009039  -0.002156
    34  C    0.869249  -0.021982   0.010400  13.009139  -0.317611   0.082592
    35  H   -0.081492  -0.001156  -0.009039  -0.317611   0.385397   0.026384
    36  O   -0.002490   0.002123  -0.002156   0.082592   0.026384   7.731188
    37  O    0.004160   0.007175  -0.001215   0.401974  -0.013995  -0.093622
    38  H    0.002835  -0.003035   0.004101   0.269914  -0.018589   0.141482
    39  H    0.292936  -0.014718  -0.011682   0.037102  -0.000597  -0.004105
    40  Cu   0.136084   0.007615  -0.003392  -0.530650  -0.035834   0.014804
    41  Cl  -0.024772  -0.001699   0.001453   0.211591   0.000856  -0.004861
    42  O   -0.002370  -0.000072   0.000098   0.050428   0.000561  -0.013136
    43  O    0.002811  -0.000033  -0.000786   0.041711   0.000370  -0.000295
    44  H   -0.002902  -0.000443   0.001163   0.006085   0.000110  -0.000032
    45  H   -0.005995   0.000446  -0.001623  -0.005050   0.000805  -0.000158
    46  H    0.000985   0.000031  -0.000068   0.020226   0.000984   0.006016
    47  H   -0.000004  -0.000034   0.000113   0.013225  -0.000086  -0.001686
              37         38         39         40         41         42
     1  C   -0.001787   0.000317   0.000360  -0.173601  -0.000561   0.003793
     2  C    0.018284  -0.002121  -0.000677  -0.152625   0.007483  -0.020183
     3  H   -0.000765   0.000091   0.000119   0.004898   0.001599  -0.000120
     4  H   -0.000031   0.000007  -0.000015  -0.003745   0.000062   0.000138
     5  H    0.000175  -0.000014   0.000012   0.000866  -0.000323   0.000008
     6  C    0.002647  -0.000015   0.000134   0.156593   0.020926  -0.000599
     7  H   -0.000132  -0.000006  -0.000015  -0.002483   0.000205  -0.000064
     8  H    0.000349  -0.000006   0.000103   0.031451  -0.006306   0.000509
     9  H    0.000069   0.000005   0.000008  -0.006641   0.001213  -0.000011
    10  C   -0.087408   0.007458   0.001763   0.713889   0.210446   0.079375
    11  H   -0.003401   0.000180   0.001040  -0.029972   0.009208  -0.000650
    12  C    0.054221  -0.001751  -0.005118  -1.087125  -0.262789   0.036893
    13  N    0.025006  -0.002170  -0.000946  -0.167914   0.010290  -0.092670
    14  H   -0.000907   0.000508   0.000083  -0.030043   0.001277   0.000202
    15  H    0.001423   0.000009  -0.000757  -0.030438   0.024834  -0.004305
    16  H    0.000569   0.000460   0.000282  -0.033948   0.035962   0.009817
    17  O   -0.021116  -0.003769  -0.002198   0.129018  -0.023636   0.000231
    18  O   -0.000993   0.000379   0.000016  -0.018305  -0.000307  -0.001508
    19  H    0.000656   0.000506  -0.000128  -0.016910  -0.001747   0.000943
    20  C   -0.633409  -0.216467  -0.016275  -1.067929   0.033046   0.073487
    21  C    0.004290   0.004436   0.032462   0.158696  -0.001320  -0.015640
    22  C    0.002333   0.006477  -0.003449  -0.045834  -0.001217   0.005748
    23  H    0.003388   0.003011  -0.000122   0.002087  -0.000189   0.000286
    24  H   -0.001340  -0.001001  -0.001396  -0.000568  -0.000213  -0.000017
    25  H    0.001077  -0.002349   0.000195   0.013910  -0.003424  -0.001334
    26  C    0.043295   0.003460  -0.021730   0.070605  -0.021398  -0.003307
    27  H   -0.007507   0.002629   0.010467   0.000147   0.000351  -0.000287
    28  H    0.004079  -0.000300  -0.001409   0.006965  -0.000772  -0.000286
    29  H    0.001347   0.000183  -0.012283  -0.005253  -0.002644   0.000718
    30  H    0.006150   0.001899   0.014711   0.001120   0.029654  -0.001378
    31  N    0.004160   0.002835   0.292936   0.136084  -0.024772  -0.002370
    32  H    0.007175  -0.003035  -0.014718   0.007615  -0.001699  -0.000072
    33  H   -0.001215   0.004101  -0.011682  -0.003392   0.001453   0.000098
    34  C    0.401974   0.269914   0.037102  -0.530650   0.211591   0.050428
    35  H   -0.013995  -0.018589  -0.000597  -0.035834   0.000856   0.000561
    36  O   -0.093622   0.141482  -0.004105   0.014804  -0.004861  -0.013136
    37  O    8.007620   0.011773  -0.015258   0.302034  -0.041131  -0.027903
    38  H    0.011773   0.471873   0.004179  -0.025341   0.005395  -0.000781
    39  H   -0.015258   0.004179   0.347634  -0.038138   0.026651  -0.000491
    40  Cu   0.302034  -0.025341  -0.038138  31.463773  -0.911496  -0.077840
    41  Cl  -0.041131   0.005395   0.026651  -0.911496  18.366882  -0.013723
    42  O   -0.027903  -0.000781  -0.000491  -0.077840  -0.013723   7.833841
    43  O   -0.044628   0.000631   0.002949   0.041977  -0.027049   0.009851
    44  H    0.000125   0.000079   0.000928  -0.018538   0.026756   0.000753
    45  H    0.002271   0.000060  -0.000515  -0.018017   0.006698   0.000814
    46  H    0.000093  -0.003642   0.000270  -0.014195   0.010477   0.321883
    47  H   -0.005254   0.002073   0.000194  -0.017634   0.029031   0.320860
              43         44         45         46         47
     1  C    0.017744   0.001792  -0.002201  -0.000176   0.000156
     2  C    0.146037  -0.012384   0.016146  -0.000804   0.003436
     3  H   -0.001865   0.000718  -0.000067  -0.000141   0.000104
     4  H   -0.000532   0.000028  -0.000222   0.000046   0.000011
     5  H    0.002119  -0.000193   0.000412  -0.000011  -0.000004
     6  C   -0.017210  -0.001610   0.003059   0.000105  -0.000008
     7  H   -0.001564  -0.000048   0.000085  -0.000027  -0.000043
     8  H   -0.000824   0.000094  -0.000295   0.000079  -0.000192
     9  H    0.002022   0.000158   0.000370  -0.000007   0.000065
    10  C   -0.253389   0.029592  -0.009512   0.001586  -0.019242
    11  H   -0.033631   0.004519  -0.001799   0.000631  -0.000138
    12  C    0.152385  -0.013409  -0.015621  -0.005992   0.009057
    13  N   -0.045809   0.003496   0.009002   0.004048   0.009937
    14  H    0.000188   0.000651  -0.000635   0.000306   0.000199
    15  H    0.019542  -0.002429   0.001986  -0.000084   0.002187
    16  H    0.000201   0.001135   0.000365   0.001447  -0.000808
    17  O    0.000902   0.000516   0.000046  -0.002706   0.001973
    18  O   -0.000050   0.000018   0.000038  -0.000241   0.000250
    19  H    0.001428  -0.000140   0.000208  -0.000077   0.000209
    20  C   -0.007334   0.000768   0.016682  -0.022309   0.007854
    21  C   -0.001016  -0.000477  -0.002633  -0.001039  -0.000135
    22  C    0.001018   0.000238   0.000220  -0.000374   0.000500
    23  H   -0.000013  -0.000002   0.000004   0.000310   0.000067
    24  H    0.000001  -0.000019   0.000033   0.000066  -0.000053
    25  H   -0.000152   0.000117  -0.000044  -0.001955  -0.001598
    26  C   -0.003357   0.000313  -0.000267   0.000863  -0.000483
    27  H   -0.000144  -0.000057  -0.000225  -0.000319   0.000018
    28  H   -0.000115   0.000080  -0.000107   0.000076  -0.000164
    29  H    0.000133   0.000559   0.000083   0.000013   0.000059
    30  H    0.000883  -0.001336  -0.000182   0.000320   0.000909
    31  N    0.002811  -0.002902  -0.005995   0.000985  -0.000004
    32  H   -0.000033  -0.000443   0.000446   0.000031  -0.000034
    33  H   -0.000786   0.001163  -0.001623  -0.000068   0.000113
    34  C    0.041711   0.006085  -0.005050   0.020226   0.013225
    35  H    0.000370   0.000110   0.000805   0.000984  -0.000086
    36  O   -0.000295  -0.000032  -0.000158   0.006016  -0.001686
    37  O   -0.044628   0.000125   0.002271   0.000093  -0.005254
    38  H    0.000631   0.000079   0.000060  -0.003642   0.002073
    39  H    0.002949   0.000928  -0.000515   0.000270   0.000194
    40  Cu   0.041977  -0.018538  -0.018017  -0.014195  -0.017634
    41  Cl  -0.027049   0.026756   0.006698   0.010477   0.029031
    42  O    0.009851   0.000753   0.000814   0.321883   0.320860
    43  O    7.839965   0.312848   0.320685  -0.000316   0.001317
    44  H    0.312848   0.384655  -0.023900   0.000189  -0.000435
    45  H    0.320685  -0.023900   0.390565  -0.000194   0.000212
    46  H   -0.000316   0.000189  -0.000194   0.380568  -0.028400
    47  H    0.001317  -0.000435   0.000212  -0.028400   0.378507
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.007760  -0.000466   0.001867   0.000199  -0.000325   0.001888
     2  C   -0.000466  -0.043632  -0.002279   0.000849  -0.000272   0.001613
     3  H    0.001867  -0.002279   0.000033   0.000207  -0.000051   0.000283
     4  H    0.000199   0.000849   0.000207  -0.000104  -0.000018  -0.000085
     5  H   -0.000325  -0.000272  -0.000051  -0.000018  -0.000078  -0.000249
     6  C    0.001888   0.001613   0.000283  -0.000085  -0.000249  -0.005199
     7  H   -0.000154  -0.000613  -0.000038   0.000028   0.000013   0.000446
     8  H    0.000279   0.001428   0.000182  -0.000084  -0.000033   0.000054
     9  H    0.001403  -0.001614   0.000055   0.000066  -0.000067  -0.000286
    10  C   -0.003502   0.073574   0.001928  -0.001308   0.001098   0.000584
    11  H    0.000648  -0.001151   0.000031   0.000024  -0.000026  -0.000265
    12  C   -0.012395  -0.014640  -0.002310  -0.000085   0.000097   0.001669
    13  N    0.000054  -0.027714  -0.000717   0.000231  -0.000124   0.000181
    14  H   -0.000575   0.001383  -0.000118  -0.000001   0.000047  -0.000155
    15  H    0.000246  -0.002873  -0.000118   0.000084   0.000002   0.000398
    16  H    0.000580   0.001215   0.000065  -0.000006  -0.000012  -0.000480
    17  O    0.001524   0.004270   0.000569  -0.000021  -0.000046   0.000068
    18  O    0.000946   0.000319   0.000300   0.000018  -0.000028   0.000167
    19  H    0.000013  -0.000067  -0.000026   0.000010   0.000007   0.000061
    20  C   -0.000111  -0.000116  -0.000048  -0.000005   0.000003  -0.000026
    21  C    0.000023  -0.000082   0.000005   0.000001  -0.000001   0.000006
    22  C   -0.000002   0.000012   0.000000   0.000000   0.000000  -0.000001
    23  H    0.000000  -0.000002   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000001   0.000011   0.000001   0.000000   0.000000   0.000000
    26  C   -0.000003  -0.000039  -0.000004   0.000000   0.000000   0.000002
    27  H   -0.000001  -0.000004   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000  -0.000004   0.000000   0.000000   0.000000   0.000000
    29  H    0.000003   0.000017   0.000001   0.000000   0.000000   0.000000
    30  H   -0.000009  -0.000047  -0.000003   0.000000   0.000000   0.000000
    31  N   -0.000021   0.000021   0.000007  -0.000001   0.000000   0.000007
    32  H   -0.000003   0.000011   0.000001   0.000000   0.000000   0.000001
    33  H    0.000019  -0.000060  -0.000002   0.000001  -0.000001  -0.000001
    34  C    0.000034   0.000649   0.000059  -0.000014  -0.000002  -0.000350
    35  H    0.000001   0.000074   0.000008  -0.000001   0.000000  -0.000001
    36  O    0.000006   0.000086   0.000009   0.000000   0.000000   0.000003
    37  O   -0.000207  -0.000761  -0.000100  -0.000004   0.000007  -0.000067
    38  H    0.000018  -0.000014   0.000001   0.000001   0.000000  -0.000004
    39  H    0.000036  -0.000101  -0.000001   0.000001  -0.000001  -0.000013
    40  Cu  -0.002962   0.010381  -0.000218  -0.000136   0.000130   0.000373
    41  Cl   0.001829   0.003844   0.000182   0.000027  -0.000025  -0.000492
    42  O    0.000011   0.000386   0.000012  -0.000002   0.000000  -0.000015
    43  O    0.000036   0.000466   0.000068  -0.000003  -0.000008   0.000031
    44  H    0.000086  -0.000704  -0.000042   0.000009  -0.000003  -0.000085
    45  H    0.000114   0.000183   0.000021  -0.000005   0.000004  -0.000035
    46  H    0.000031   0.000083   0.000009   0.000000   0.000000   0.000003
    47  H    0.000030  -0.000164  -0.000006   0.000003   0.000000  -0.000018
               7          8          9         10         11         12
     1  C   -0.000154   0.000279   0.001403  -0.003502   0.000648  -0.012395
     2  C   -0.000613   0.001428  -0.001614   0.073574  -0.001151  -0.014640
     3  H   -0.000038   0.000182   0.000055   0.001928   0.000031  -0.002310
     4  H    0.000028  -0.000084   0.000066  -0.001308   0.000024  -0.000085
     5  H    0.000013  -0.000033  -0.000067   0.001098  -0.000026   0.000097
     6  C    0.000446   0.000054  -0.000286   0.000584  -0.000265   0.001669
     7  H   -0.000047   0.000138  -0.000058   0.000292  -0.000032  -0.000026
     8  H    0.000138  -0.000816   0.000339  -0.001388   0.000008  -0.000886
     9  H   -0.000058   0.000339   0.000343   0.000953   0.000046  -0.000733
    10  C    0.000292  -0.001388   0.000953  -0.101238   0.002247   0.003287
    11  H   -0.000032   0.000008   0.000046   0.002247  -0.000065  -0.000877
    12  C   -0.000026  -0.000886  -0.000733   0.003287  -0.000877   0.041964
    13  N   -0.000049   0.001217  -0.000305   0.024783  -0.000819   0.012065
    14  H   -0.000020  -0.000050  -0.000010  -0.000886   0.000051   0.002045
    15  H   -0.000095   0.000715  -0.000110   0.004059   0.000062  -0.000605
    16  H    0.000003   0.000104   0.000044   0.001240   0.000118  -0.002275
    17  O   -0.000012   0.000021   0.000080   0.004373   0.000073  -0.019878
    18  O   -0.000005   0.000036   0.000025   0.001143   0.000025  -0.006812
    19  H   -0.000004   0.000002   0.000003   0.000063  -0.000005  -0.000069
    20  C    0.000003  -0.000023  -0.000005  -0.001633   0.000025   0.002398
    21  C   -0.000001   0.000004   0.000001   0.000731  -0.000001  -0.000560
    22  C    0.000000  -0.000001   0.000000  -0.000098   0.000002   0.000077
    23  H    0.000000   0.000000   0.000000   0.000007   0.000000   0.000003
    24  H    0.000000   0.000000   0.000000  -0.000002   0.000000   0.000004
    25  H    0.000000   0.000000   0.000000   0.000011   0.000001  -0.000071
    26  C    0.000000   0.000001   0.000000   0.000016  -0.000011   0.000132
    27  H    0.000000   0.000000   0.000000   0.000002   0.000000   0.000019
    28  H    0.000000   0.000000   0.000000   0.000005  -0.000001   0.000010
    29  H    0.000000   0.000001   0.000000   0.000013   0.000003  -0.000068
    30  H    0.000000  -0.000003  -0.000001  -0.000098  -0.000008   0.000258
    31  N    0.000000  -0.000001   0.000000  -0.000027  -0.000012   0.000008
    32  H    0.000000   0.000000   0.000000  -0.000023  -0.000001  -0.000002
    33  H    0.000000   0.000002   0.000000   0.000153  -0.000002  -0.000063
    34  C    0.000008  -0.000033  -0.000005  -0.000782   0.000169   0.000950
    35  H    0.000000   0.000000   0.000000  -0.000131   0.000007  -0.000206
    36  O    0.000000   0.000001   0.000000   0.000093   0.000003  -0.000656
    37  O    0.000007  -0.000023  -0.000014  -0.003373  -0.000098   0.007649
    38  H    0.000000   0.000002   0.000000   0.000154   0.000003  -0.000139
    39  H    0.000000   0.000005   0.000000   0.000321   0.000007  -0.000155
    40  Cu   0.000287  -0.002000  -0.000226  -0.030865  -0.000937   0.018225
    41  Cl  -0.000064   0.000871   0.000140   0.013055   0.000587  -0.018427
    42  O    0.000000   0.000000   0.000002  -0.000325   0.000065  -0.000829
    43  O   -0.000009   0.000051   0.000033   0.000455   0.000267  -0.001482
    44  H   -0.000001   0.000068  -0.000022   0.000633  -0.000034   0.000431
    45  H    0.000001  -0.000003   0.000009  -0.000087   0.000006  -0.000172
    46  H    0.000000   0.000006   0.000002   0.000312   0.000000  -0.000586
    47  H   -0.000002   0.000020  -0.000001   0.000425  -0.000003   0.000089
              13         14         15         16         17         18
     1  C    0.000054  -0.000575   0.000246   0.000580   0.001524   0.000946
     2  C   -0.027714   0.001383  -0.002873   0.001215   0.004270   0.000319
     3  H   -0.000717  -0.000118  -0.000118   0.000065   0.000569   0.000300
     4  H    0.000231  -0.000001   0.000084  -0.000006  -0.000021   0.000018
     5  H   -0.000124   0.000047   0.000002  -0.000012  -0.000046  -0.000028
     6  C    0.000181  -0.000155   0.000398  -0.000480   0.000068   0.000167
     7  H   -0.000049  -0.000020  -0.000095   0.000003  -0.000012  -0.000005
     8  H    0.001217  -0.000050   0.000715   0.000104   0.000021   0.000036
     9  H   -0.000305  -0.000010  -0.000110   0.000044   0.000080   0.000025
    10  C    0.024783  -0.000886   0.004059   0.001240   0.004373   0.001143
    11  H   -0.000819   0.000051   0.000062   0.000118   0.000073   0.000025
    12  C    0.012065   0.002045  -0.000605  -0.002275  -0.019878  -0.006812
    13  N    0.106867  -0.000548  -0.003994  -0.001322  -0.011088  -0.000915
    14  H   -0.000548   0.001763   0.000044  -0.000104  -0.000095  -0.000287
    15  H   -0.003994   0.000044  -0.004257   0.000275   0.000518   0.000005
    16  H   -0.001322  -0.000104   0.000275  -0.002331   0.000531   0.000123
    17  O   -0.011088  -0.000095   0.000518   0.000531   0.066694   0.001414
    18  O   -0.000915  -0.000287   0.000005   0.000123   0.001414   0.003115
    19  H   -0.000003  -0.000030  -0.000006   0.000011   0.000143   0.000164
    20  C    0.001166  -0.000001   0.000217  -0.000155  -0.001261  -0.000086
    21  C   -0.000283   0.000007  -0.000060   0.000044   0.000032   0.000008
    22  C    0.000063   0.000000   0.000010  -0.000005  -0.000074  -0.000002
    23  H   -0.000004   0.000000   0.000000   0.000000   0.000001   0.000000
    24  H    0.000001   0.000000   0.000000   0.000000  -0.000001   0.000000
    25  H    0.000010   0.000000   0.000000   0.000006  -0.000011   0.000002
    26  C   -0.000092  -0.000001  -0.000014  -0.000012   0.000096  -0.000001
    27  H    0.000002   0.000000   0.000000  -0.000001  -0.000014  -0.000001
    28  H   -0.000006   0.000000  -0.000001  -0.000001  -0.000002   0.000000
    29  H   -0.000003   0.000000  -0.000001   0.000006   0.000018   0.000001
    30  H    0.000042  -0.000002   0.000016  -0.000031  -0.000059  -0.000004
    31  N    0.000044   0.000002   0.000000   0.000000  -0.000290  -0.000002
    32  H    0.000011   0.000000   0.000003  -0.000001  -0.000011   0.000000
    33  H   -0.000063   0.000001  -0.000009   0.000002   0.000077   0.000004
    34  C    0.001778   0.000137   0.000123  -0.000126  -0.000081  -0.000171
    35  H    0.000041  -0.000003   0.000007   0.000004   0.000065   0.000015
    36  O    0.000004  -0.000006   0.000002   0.000022   0.000123   0.000017
    37  O    0.002024  -0.000037  -0.000012  -0.000362  -0.005086  -0.000147
    38  H   -0.000083   0.000002  -0.000012   0.000008   0.000176   0.000017
    39  H   -0.000180   0.000004  -0.000024   0.000010   0.000150   0.000004
    40  Cu   0.001880  -0.000938   0.003261  -0.004098  -0.019509   0.000573
    41  Cl  -0.024795  -0.000032  -0.001070   0.003217   0.008018   0.000274
    42  O    0.001095  -0.000012   0.000021   0.000165   0.000021  -0.000004
    43  O    0.000050   0.000018  -0.000135   0.000082   0.000365   0.000003
    44  H   -0.000696  -0.000005  -0.000136   0.000003   0.000205   0.000002
    45  H   -0.000078   0.000003  -0.000001  -0.000002   0.000163   0.000014
    46  H   -0.000412  -0.000021  -0.000021   0.000055   0.000500   0.000057
    47  H   -0.000705   0.000003  -0.000078  -0.000001   0.000231   0.000006
              19         20         21         22         23         24
     1  C    0.000013  -0.000111   0.000023  -0.000002   0.000000   0.000000
     2  C   -0.000067  -0.000116  -0.000082   0.000012  -0.000002   0.000000
     3  H   -0.000026  -0.000048   0.000005   0.000000   0.000000   0.000000
     4  H    0.000010  -0.000005   0.000001   0.000000   0.000000   0.000000
     5  H    0.000007   0.000003  -0.000001   0.000000   0.000000   0.000000
     6  C    0.000061  -0.000026   0.000006  -0.000001   0.000000   0.000000
     7  H   -0.000004   0.000003  -0.000001   0.000000   0.000000   0.000000
     8  H    0.000002  -0.000023   0.000004  -0.000001   0.000000   0.000000
     9  H    0.000003  -0.000005   0.000001   0.000000   0.000000   0.000000
    10  C    0.000063  -0.001633   0.000731  -0.000098   0.000007  -0.000002
    11  H   -0.000005   0.000025  -0.000001   0.000002   0.000000   0.000000
    12  C   -0.000069   0.002398  -0.000560   0.000077   0.000003   0.000004
    13  N   -0.000003   0.001166  -0.000283   0.000063  -0.000004   0.000001
    14  H   -0.000030  -0.000001   0.000007   0.000000   0.000000   0.000000
    15  H   -0.000006   0.000217  -0.000060   0.000010   0.000000   0.000000
    16  H    0.000011  -0.000155   0.000044  -0.000005   0.000000   0.000000
    17  O    0.000143  -0.001261   0.000032  -0.000074   0.000001  -0.000001
    18  O    0.000164  -0.000086   0.000008  -0.000002   0.000000   0.000000
    19  H   -0.000201   0.000011  -0.000004   0.000003  -0.000001   0.000000
    20  C    0.000011  -0.029022   0.027346  -0.006338   0.000287   0.000180
    21  C   -0.000004   0.027346  -0.026101   0.006889  -0.000297  -0.000167
    22  C    0.000003  -0.006338   0.006889  -0.001869   0.000142   0.000016
    23  H   -0.000001   0.000287  -0.000297   0.000142  -0.000049   0.000003
    24  H    0.000000   0.000180  -0.000167   0.000016   0.000003  -0.000010
    25  H    0.000001   0.000245  -0.000272   0.000049  -0.000006  -0.000008
    26  C   -0.000003   0.002138   0.000033   0.000170  -0.000075   0.000013
    27  H    0.000000   0.003738  -0.002304   0.000214   0.000012   0.000018
    28  H    0.000000   0.001766  -0.001277   0.000206  -0.000008   0.000020
    29  H    0.000000  -0.002131   0.001197  -0.000020  -0.000011  -0.000020
    30  H    0.000000   0.002169  -0.001058  -0.000070   0.000025   0.000040
    31  N    0.000005   0.014572  -0.007640   0.000680  -0.000012   0.000000
    32  H    0.000000  -0.001105   0.000121  -0.000068   0.000006   0.000002
    33  H    0.000000   0.000671  -0.000236   0.000081  -0.000004  -0.000001
    34  C    0.000122  -0.015503   0.006930  -0.000650   0.000059  -0.000072
    35  H    0.000001  -0.008632   0.004357  -0.000775   0.000004  -0.000021
    36  O   -0.000002  -0.004322  -0.000111  -0.000219   0.000001  -0.000005
    37  O   -0.000011   0.010262  -0.002623   0.000712  -0.000018   0.000019
    38  H    0.000008   0.000814  -0.000164   0.000206   0.000008  -0.000010
    39  H    0.000002  -0.002146   0.001131   0.000075   0.000003  -0.000008
    40  Cu  -0.000266   0.017844  -0.009062   0.000890  -0.000062   0.000030
    41  Cl  -0.000010  -0.007752   0.002581  -0.000194  -0.000018  -0.000022
    42  O   -0.000005  -0.001101   0.000466  -0.000104   0.000004  -0.000001
    43  O   -0.000001  -0.000990   0.000249  -0.000016   0.000000   0.000000
    44  H    0.000001   0.000163   0.000002   0.000007   0.000000   0.000000
    45  H    0.000003  -0.000336   0.000101  -0.000011   0.000001   0.000000
    46  H    0.000002  -0.000385   0.000069  -0.000036   0.000001  -0.000002
    47  H   -0.000002  -0.000085   0.000065   0.000030  -0.000002   0.000000
              25         26         27         28         29         30
     1  C    0.000001  -0.000003  -0.000001   0.000000   0.000003  -0.000009
     2  C    0.000011  -0.000039  -0.000004  -0.000004   0.000017  -0.000047
     3  H    0.000001  -0.000004   0.000000   0.000000   0.000001  -0.000003
     4  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000000   0.000002   0.000000   0.000000   0.000000   0.000000
     7  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  H    0.000000   0.000001   0.000000   0.000000   0.000001  -0.000003
     9  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    10  C    0.000011   0.000016   0.000002   0.000005   0.000013  -0.000098
    11  H    0.000001  -0.000011   0.000000  -0.000001   0.000003  -0.000008
    12  C   -0.000071   0.000132   0.000019   0.000010  -0.000068   0.000258
    13  N    0.000010  -0.000092   0.000002  -0.000006  -0.000003   0.000042
    14  H    0.000000  -0.000001   0.000000   0.000000   0.000000  -0.000002
    15  H    0.000000  -0.000014   0.000000  -0.000001  -0.000001   0.000016
    16  H    0.000006  -0.000012  -0.000001  -0.000001   0.000006  -0.000031
    17  O   -0.000011   0.000096  -0.000014  -0.000002   0.000018  -0.000059
    18  O    0.000002  -0.000001  -0.000001   0.000000   0.000001  -0.000004
    19  H    0.000001  -0.000003   0.000000   0.000000   0.000000   0.000000
    20  C    0.000245   0.002138   0.003738   0.001766  -0.002131   0.002169
    21  C   -0.000272   0.000033  -0.002304  -0.001277   0.001197  -0.001058
    22  C    0.000049   0.000170   0.000214   0.000206  -0.000020  -0.000070
    23  H   -0.000006  -0.000075   0.000012  -0.000008  -0.000011   0.000025
    24  H   -0.000008   0.000013   0.000018   0.000020  -0.000020   0.000040
    25  H   -0.000005   0.000204  -0.000089  -0.000047   0.000061  -0.000158
    26  C    0.000204  -0.001204   0.000177   0.000011  -0.000124  -0.000133
    27  H   -0.000089   0.000177   0.000354   0.000047  -0.000163   0.000217
    28  H   -0.000047   0.000011   0.000047   0.000000  -0.000128   0.000211
    29  H    0.000061  -0.000124  -0.000163  -0.000128   0.000367  -0.000517
    30  H   -0.000158  -0.000133   0.000217   0.000211  -0.000517   0.001105
    31  N   -0.000102   0.000503  -0.000412  -0.000139  -0.000035   0.000235
    32  H   -0.000012   0.000274  -0.000003   0.000018  -0.000026   0.000037
    33  H    0.000011  -0.000154  -0.000033  -0.000017   0.000037  -0.000048
    34  C    0.000068  -0.000940  -0.001286  -0.000444   0.001261  -0.002004
    35  H    0.000139  -0.000097  -0.000096   0.000015   0.000093  -0.000218
    36  O   -0.000004   0.000383  -0.000117  -0.000030   0.000065  -0.000162
    37  O   -0.000157  -0.000266   0.000082   0.000028  -0.000244   0.000875
    38  H    0.000078  -0.000282  -0.000044  -0.000034   0.000050  -0.000164
    39  H    0.000038  -0.000567  -0.000065  -0.000051   0.000217  -0.000277
    40  Cu  -0.000384   0.000644  -0.000044   0.000012  -0.000612   0.002299
    41  Cl   0.000286  -0.000865  -0.000066  -0.000122   0.000573  -0.001980
    42  O    0.000007   0.000050   0.000004   0.000006   0.000000  -0.000063
    43  O    0.000005  -0.000002   0.000000   0.000001   0.000016  -0.000064
    44  H    0.000003  -0.000035   0.000001  -0.000002   0.000004  -0.000004
    45  H    0.000000   0.000008  -0.000001   0.000002   0.000005  -0.000009
    46  H    0.000025   0.000010  -0.000009  -0.000005   0.000012  -0.000052
    47  H    0.000030  -0.000068   0.000002  -0.000002   0.000005  -0.000039
              31         32         33         34         35         36
     1  C   -0.000021  -0.000003   0.000019   0.000034   0.000001   0.000006
     2  C    0.000021   0.000011  -0.000060   0.000649   0.000074   0.000086
     3  H    0.000007   0.000001  -0.000002   0.000059   0.000008   0.000009
     4  H   -0.000001   0.000000   0.000001  -0.000014  -0.000001   0.000000
     5  H    0.000000   0.000000  -0.000001  -0.000002   0.000000   0.000000
     6  C    0.000007   0.000001  -0.000001  -0.000350  -0.000001   0.000003
     7  H    0.000000   0.000000   0.000000   0.000008   0.000000   0.000000
     8  H   -0.000001   0.000000   0.000002  -0.000033   0.000000   0.000001
     9  H    0.000000   0.000000   0.000000  -0.000005   0.000000   0.000000
    10  C   -0.000027  -0.000023   0.000153  -0.000782  -0.000131   0.000093
    11  H   -0.000012  -0.000001  -0.000002   0.000169   0.000007   0.000003
    12  C    0.000008  -0.000002  -0.000063   0.000950  -0.000206  -0.000656
    13  N    0.000044   0.000011  -0.000063   0.001778   0.000041   0.000004
    14  H    0.000002   0.000000   0.000001   0.000137  -0.000003  -0.000006
    15  H    0.000000   0.000003  -0.000009   0.000123   0.000007   0.000002
    16  H    0.000000  -0.000001   0.000002  -0.000126   0.000004   0.000022
    17  O   -0.000290  -0.000011   0.000077  -0.000081   0.000065   0.000123
    18  O   -0.000002   0.000000   0.000004  -0.000171   0.000015   0.000017
    19  H    0.000005   0.000000   0.000000   0.000122   0.000001  -0.000002
    20  C    0.014572  -0.001105   0.000671  -0.015503  -0.008632  -0.004322
    21  C   -0.007640   0.000121  -0.000236   0.006930   0.004357  -0.000111
    22  C    0.000680  -0.000068   0.000081  -0.000650  -0.000775  -0.000219
    23  H   -0.000012   0.000006  -0.000004   0.000059   0.000004   0.000001
    24  H    0.000000   0.000002  -0.000001  -0.000072  -0.000021  -0.000005
    25  H   -0.000102  -0.000012   0.000011   0.000068   0.000139  -0.000004
    26  C    0.000503   0.000274  -0.000154  -0.000940  -0.000097   0.000383
    27  H   -0.000412  -0.000003  -0.000033  -0.001286  -0.000096  -0.000117
    28  H   -0.000139   0.000018  -0.000017  -0.000444   0.000015  -0.000030
    29  H   -0.000035  -0.000026   0.000037   0.001261   0.000093   0.000065
    30  H    0.000235   0.000037  -0.000048  -0.002004  -0.000218  -0.000162
    31  N   -0.005166   0.000309  -0.000138  -0.001184   0.001022  -0.000099
    32  H    0.000309  -0.000117   0.000071   0.000372  -0.000013   0.000023
    33  H   -0.000138   0.000071  -0.000129   0.000081   0.000080   0.000003
    34  C   -0.001184   0.000372   0.000081   0.000447   0.002749   0.003893
    35  H    0.001022  -0.000013   0.000080   0.002749   0.000166   0.000361
    36  O   -0.000099   0.000023   0.000003   0.003893   0.000361   0.000581
    37  O    0.000065   0.000040  -0.000121  -0.008353  -0.000312  -0.002438
    38  H   -0.000060   0.000009  -0.000032  -0.000266   0.000177   0.000138
    39  H    0.000327   0.000005  -0.000064   0.001059   0.000094   0.000061
    40  Cu  -0.002424   0.000086  -0.000262   0.003750   0.001024  -0.000121
    41  Cl  -0.000043  -0.000032   0.000091   0.006807   0.000230   0.000954
    42  O    0.000041  -0.000002   0.000010  -0.000053  -0.000058  -0.000053
    43  O    0.000028  -0.000011   0.000048   0.000111  -0.000031   0.000010
    44  H    0.000102   0.000014  -0.000030  -0.000160   0.000002   0.000009
    45  H    0.000031  -0.000005   0.000017   0.000031  -0.000010   0.000003
    46  H    0.000004   0.000002   0.000001  -0.000038   0.000031   0.000219
    47  H    0.000020   0.000001  -0.000002   0.000018  -0.000002   0.000059
              37         38         39         40         41         42
     1  C   -0.000207   0.000018   0.000036  -0.002962   0.001829   0.000011
     2  C   -0.000761  -0.000014  -0.000101   0.010381   0.003844   0.000386
     3  H   -0.000100   0.000001  -0.000001  -0.000218   0.000182   0.000012
     4  H   -0.000004   0.000001   0.000001  -0.000136   0.000027  -0.000002
     5  H    0.000007   0.000000  -0.000001   0.000130  -0.000025   0.000000
     6  C   -0.000067  -0.000004  -0.000013   0.000373  -0.000492  -0.000015
     7  H    0.000007   0.000000   0.000000   0.000287  -0.000064   0.000000
     8  H   -0.000023   0.000002   0.000005  -0.002000   0.000871   0.000000
     9  H   -0.000014   0.000000   0.000000  -0.000226   0.000140   0.000002
    10  C   -0.003373   0.000154   0.000321  -0.030865   0.013055  -0.000325
    11  H   -0.000098   0.000003   0.000007  -0.000937   0.000587   0.000065
    12  C    0.007649  -0.000139  -0.000155   0.018225  -0.018427  -0.000829
    13  N    0.002024  -0.000083  -0.000180   0.001880  -0.024795   0.001095
    14  H   -0.000037   0.000002   0.000004  -0.000938  -0.000032  -0.000012
    15  H   -0.000012  -0.000012  -0.000024   0.003261  -0.001070   0.000021
    16  H   -0.000362   0.000008   0.000010  -0.004098   0.003217   0.000165
    17  O   -0.005086   0.000176   0.000150  -0.019509   0.008018   0.000021
    18  O   -0.000147   0.000017   0.000004   0.000573   0.000274  -0.000004
    19  H   -0.000011   0.000008   0.000002  -0.000266  -0.000010  -0.000005
    20  C    0.010262   0.000814  -0.002146   0.017844  -0.007752  -0.001101
    21  C   -0.002623  -0.000164   0.001131  -0.009062   0.002581   0.000466
    22  C    0.000712   0.000206   0.000075   0.000890  -0.000194  -0.000104
    23  H   -0.000018   0.000008   0.000003  -0.000062  -0.000018   0.000004
    24  H    0.000019  -0.000010  -0.000008   0.000030  -0.000022  -0.000001
    25  H   -0.000157   0.000078   0.000038  -0.000384   0.000286   0.000007
    26  C   -0.000266  -0.000282  -0.000567   0.000644  -0.000865   0.000050
    27  H    0.000082  -0.000044  -0.000065  -0.000044  -0.000066   0.000004
    28  H    0.000028  -0.000034  -0.000051   0.000012  -0.000122   0.000006
    29  H   -0.000244   0.000050   0.000217  -0.000612   0.000573   0.000000
    30  H    0.000875  -0.000164  -0.000277   0.002299  -0.001980  -0.000063
    31  N    0.000065  -0.000060   0.000327  -0.002424  -0.000043   0.000041
    32  H    0.000040   0.000009   0.000005   0.000086  -0.000032  -0.000002
    33  H   -0.000121  -0.000032  -0.000064  -0.000262   0.000091   0.000010
    34  C   -0.008353  -0.000266   0.001059   0.003750   0.006807  -0.000053
    35  H   -0.000312   0.000177   0.000094   0.001024   0.000230  -0.000058
    36  O   -0.002438   0.000138   0.000061  -0.000121   0.000954  -0.000053
    37  O    0.056534  -0.000277  -0.000430  -0.013065  -0.019215   0.000016
    38  H   -0.000277  -0.000628  -0.000023  -0.000248   0.000272   0.000104
    39  H   -0.000430  -0.000023   0.000017  -0.000293   0.000704   0.000046
    40  Cu  -0.013065  -0.000248  -0.000293   0.901428  -0.075857   0.003129
    41  Cl  -0.019215   0.000272   0.000704  -0.075857   0.170047   0.002474
    42  O    0.000016   0.000104   0.000046   0.003129   0.002474  -0.005729
    43  O   -0.000214   0.000008   0.000198   0.002566   0.003635  -0.000240
    44  H   -0.000135  -0.000008  -0.000117   0.001336  -0.001241   0.000011
    45  H   -0.000198   0.000005   0.000009  -0.000506   0.000313  -0.000014
    46  H   -0.000557  -0.000028   0.000001  -0.000670   0.000800   0.000695
    47  H   -0.000099  -0.000033  -0.000010   0.000686  -0.000762   0.000575
              43         44         45         46         47
     1  C    0.000036   0.000086   0.000114   0.000031   0.000030
     2  C    0.000466  -0.000704   0.000183   0.000083  -0.000164
     3  H    0.000068  -0.000042   0.000021   0.000009  -0.000006
     4  H   -0.000003   0.000009  -0.000005   0.000000   0.000003
     5  H   -0.000008  -0.000003   0.000004   0.000000   0.000000
     6  C    0.000031  -0.000085  -0.000035   0.000003  -0.000018
     7  H   -0.000009  -0.000001   0.000001   0.000000  -0.000002
     8  H    0.000051   0.000068  -0.000003   0.000006   0.000020
     9  H    0.000033  -0.000022   0.000009   0.000002  -0.000001
    10  C    0.000455   0.000633  -0.000087   0.000312   0.000425
    11  H    0.000267  -0.000034   0.000006   0.000000  -0.000003
    12  C   -0.001482   0.000431  -0.000172  -0.000586   0.000089
    13  N    0.000050  -0.000696  -0.000078  -0.000412  -0.000705
    14  H    0.000018  -0.000005   0.000003  -0.000021   0.000003
    15  H   -0.000135  -0.000136  -0.000001  -0.000021  -0.000078
    16  H    0.000082   0.000003  -0.000002   0.000055  -0.000001
    17  O    0.000365   0.000205   0.000163   0.000500   0.000231
    18  O    0.000003   0.000002   0.000014   0.000057   0.000006
    19  H   -0.000001   0.000001   0.000003   0.000002  -0.000002
    20  C   -0.000990   0.000163  -0.000336  -0.000385  -0.000085
    21  C    0.000249   0.000002   0.000101   0.000069   0.000065
    22  C   -0.000016   0.000007  -0.000011  -0.000036   0.000030
    23  H    0.000000   0.000000   0.000001   0.000001  -0.000002
    24  H    0.000000   0.000000   0.000000  -0.000002   0.000000
    25  H    0.000005   0.000003   0.000000   0.000025   0.000030
    26  C   -0.000002  -0.000035   0.000008   0.000010  -0.000068
    27  H    0.000000   0.000001  -0.000001  -0.000009   0.000002
    28  H    0.000001  -0.000002   0.000002  -0.000005  -0.000002
    29  H    0.000016   0.000004   0.000005   0.000012   0.000005
    30  H   -0.000064  -0.000004  -0.000009  -0.000052  -0.000039
    31  N    0.000028   0.000102   0.000031   0.000004   0.000020
    32  H   -0.000011   0.000014  -0.000005   0.000002   0.000001
    33  H    0.000048  -0.000030   0.000017   0.000001  -0.000002
    34  C    0.000111  -0.000160   0.000031  -0.000038   0.000018
    35  H   -0.000031   0.000002  -0.000010   0.000031  -0.000002
    36  O    0.000010   0.000009   0.000003   0.000219   0.000059
    37  O   -0.000214  -0.000135  -0.000198  -0.000557  -0.000099
    38  H    0.000008  -0.000008   0.000005  -0.000028  -0.000033
    39  H    0.000198  -0.000117   0.000009   0.000001  -0.000010
    40  Cu   0.002566   0.001336  -0.000506  -0.000670   0.000686
    41  Cl   0.003635  -0.001241   0.000313   0.000800  -0.000762
    42  O   -0.000240   0.000011  -0.000014   0.000695   0.000575
    43  O   -0.005419   0.000448   0.000628   0.000017   0.000003
    44  H    0.000448  -0.000499  -0.000167  -0.000004  -0.000015
    45  H    0.000628  -0.000167  -0.000347   0.000006   0.000004
    46  H    0.000017  -0.000004   0.000006  -0.000278  -0.000191
    47  H    0.000003  -0.000015   0.000004  -0.000191  -0.000522
 Mulliken charges and spin densities:
               1          2
     1  C   -0.783297  -0.001051
     2  C    0.323246   0.003456
     3  H    0.189025  -0.000178
     4  H    0.183187  -0.000123
     5  H    0.169116   0.000033
     6  C   -0.560565   0.000006
     7  H    0.165977  -0.000003
     8  H    0.146577   0.000209
     9  H    0.167794   0.000090
    10  C   -0.808306  -0.009756
    11  H    0.277938   0.000131
    12  C    0.283621   0.006378
    13  N    0.258493   0.078611
    14  H    0.349242   0.001573
    15  H    0.201353  -0.003566
    16  H    0.325357  -0.003391
    17  O   -0.221133   0.032979
    18  O   -0.134762   0.000332
    19  H    0.364126  -0.000082
    20  C   -0.536118   0.002699
    21  C    0.309831   0.000097
    22  C   -0.752963  -0.000020
    23  H    0.168921  -0.000005
    24  H    0.195477  -0.000004
    25  H    0.189954  -0.000034
    26  C   -0.661667  -0.000130
    27  H    0.278025   0.000135
    28  H    0.203681   0.000034
    29  H    0.154867  -0.000074
    30  H    0.176865   0.000242
    31  N   -0.223065   0.000222
    32  H    0.387521  -0.000018
    33  H    0.380151  -0.000011
    34  C   -0.130757  -0.000851
    35  H    0.403397   0.000161
    36  O   -0.126816  -0.001212
    37  O    0.095220   0.019296
    38  H    0.334947  -0.000296
    39  H    0.377422  -0.000001
    40  Cu   0.307882   0.805071
    41  Cl  -0.720771   0.068727
    42  O   -0.472560   0.000806
    43  O   -0.479606   0.001271
    44  H    0.299870  -0.000606
    45  H    0.317963  -0.000298
    46  H    0.331462  -0.000343
    47  H    0.293879  -0.000509
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.241968  -0.001319
     2  C    0.601184   0.003588
     6  C   -0.080217   0.000303
    10  C   -0.459064  -0.008183
    12  C    0.283621   0.006378
    13  N    0.785203   0.071654
    17  O   -0.221133   0.032979
    18  O    0.229364   0.000250
    20  C   -0.132721   0.002860
    21  C    0.587856   0.000232
    22  C   -0.198611  -0.000063
    26  C   -0.126254   0.000072
    31  N    0.922029   0.000193
    34  C   -0.130757  -0.000851
    36  O    0.208131  -0.001508
    37  O    0.095220   0.019296
    40  Cu   0.307882   0.805071
    41  Cl  -0.720771   0.068727
    42  O    0.152781  -0.000046
    43  O    0.138227   0.000367
 APT charges:
               1
     1  C    0.059489
     2  C    0.182344
     3  H   -0.017047
     4  H   -0.011678
     5  H   -0.011631
     6  C    0.054184
     7  H   -0.015393
     8  H   -0.026448
     9  H   -0.016344
    10  C    0.201172
    11  H   -0.015573
    12  C    1.618552
    13  N   -0.690781
    14  H    0.001166
    15  H    0.261934
    16  H    0.247339
    17  O   -1.187695
    18  O   -0.955283
    19  H    0.431957
    20  C    0.189228
    21  C    0.202813
    22  C    0.019210
    23  H   -0.006824
    24  H    0.017295
    25  H   -0.002162
    26  C    0.001559
    27  H   -0.040643
    28  H    0.019277
    29  H   -0.015866
    30  H    0.000327
    31  N   -0.407018
    32  H    0.327455
    33  H    0.318312
    34  C    1.589015
    35  H    0.043958
    36  O   -0.932025
    37  O   -1.232087
    38  H    0.468181
    39  H    0.346946
    40  Cu   2.008203
    41  Cl  -0.924672
    42  O   -0.811692
    43  O   -0.810117
    44  H    0.380534
    45  H    0.364191
    46  H    0.398570
    47  H    0.377768
 Sum of APT charges =   2.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.019133
     2  C    0.166770
     6  C   -0.004001
    10  C    0.202338
    12  C    1.618552
    13  N   -0.181509
    17  O   -1.187695
    18  O   -0.523325
    20  C    0.233186
    21  C    0.162170
    22  C    0.027520
    26  C    0.005297
    31  N    0.585695
    34  C    1.589015
    36  O   -0.463844
    37  O   -1.232087
    40  Cu   2.008203
    41  Cl  -0.924672
    42  O   -0.035353
    43  O   -0.065393
 Electronic spatial extent (au):  <R**2>=           8397.3705
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             13.4093    Y=            -13.6473    Z=              7.2866  Tot=             20.4732
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -16.7300   YY=           -124.3135   ZZ=            -82.7923
   XY=            -24.9436   XZ=             23.7742   YZ=             -3.4566
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             57.8819   YY=            -49.7015   ZZ=             -8.1804
   XY=            -24.9436   XZ=             23.7742   YZ=             -3.4566
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            245.2080  YYY=           -126.0125  ZZZ=             58.1660  XYY=             15.5694
  XXY=            -68.2557  XXZ=             70.9359  XZZ=             83.5511  YZZ=            -11.4856
  YYZ=              0.0585  XYZ=            -12.8330
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -5949.6951 YYYY=          -1702.4752 ZZZZ=           -733.0079 XXXY=           -321.5186
 XXXZ=            305.0154 YYYX=            -74.7062 YYYZ=             50.7730 ZZZX=            190.3705
 ZZZY=            -52.9940 XXYY=          -1433.7253 XXZZ=          -1151.3418 YYZZ=           -386.2769
 XXYZ=            -55.9816 YYXZ=             30.8702 ZZXY=            -94.4614
 N-N= 2.621612566369D+03 E-N=-1.245580738363D+04  KE= 3.053484792977D+03
  Exact polarizability: 242.884   2.192 235.336  -4.864   6.109 210.167
 Approx polarizability: 206.637  -0.040 207.975  -0.710   6.367 192.068
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00010       0.11524       0.04112       0.03844
     2  C(13)             -0.00012      -0.13696      -0.04887      -0.04569
     3  H(1)               0.00000      -0.00840      -0.00300      -0.00280
     4  H(1)               0.00001       0.03689       0.01316       0.01231
     5  H(1)               0.00002       0.09615       0.03431       0.03207
     6  C(13)              0.00017       0.19164       0.06838       0.06392
     7  H(1)              -0.00001      -0.02373      -0.00847      -0.00792
     8  H(1)               0.00003       0.15073       0.05378       0.05028
     9  H(1)               0.00003       0.12744       0.04547       0.04251
    10  C(13)             -0.00238      -2.68068      -0.95653      -0.89418
    11  H(1)              -0.00002      -0.08191      -0.02923      -0.02732
    12  C(13)             -0.00254      -2.85176      -1.01758      -0.95125
    13  N(14)              0.07711      24.91499       8.89029       8.31075
    14  H(1)               0.00082       3.67217       1.31032       1.22490
    15  H(1)              -0.00152      -6.77394      -2.41711      -2.25954
    16  H(1)              -0.00148      -6.60482      -2.35677      -2.20313
    17  O(17)              0.05471     -33.16355     -11.83358     -11.06217
    18  O(17)              0.00008      -0.04624      -0.01650      -0.01542
    19  H(1)               0.00000      -0.01303      -0.00465      -0.00435
    20  C(13)              0.00129       1.44859       0.51689       0.48320
    21  C(13)             -0.00007      -0.07485      -0.02671      -0.02497
    22  C(13)              0.00001       0.00893       0.00319       0.00298
    23  H(1)               0.00000      -0.00439      -0.00157      -0.00146
    24  H(1)               0.00000      -0.01975      -0.00705      -0.00659
    25  H(1)               0.00000      -0.00633      -0.00226      -0.00211
    26  C(13)              0.00000      -0.00402      -0.00144      -0.00134
    27  H(1)               0.00006       0.25784       0.09200       0.08601
    28  H(1)               0.00000       0.00444       0.00159       0.00148
    29  H(1)               0.00000      -0.00250      -0.00089      -0.00084
    30  H(1)               0.00000       0.01432       0.00511       0.00478
    31  N(14)              0.00011       0.03471       0.01239       0.01158
    32  H(1)              -0.00001      -0.02906      -0.01037      -0.00969
    33  H(1)               0.00000       0.00578       0.00206       0.00193
    34  C(13)              0.00074       0.82802       0.29546       0.27620
    35  H(1)               0.00001       0.06064       0.02164       0.02023
    36  O(17)             -0.00043       0.26206       0.09351       0.08742
    37  O(17)              0.05988     -36.29669     -12.95156     -12.10727
    38  H(1)              -0.00003      -0.15075      -0.05379      -0.05028
    39  H(1)               0.00001       0.02300       0.00821       0.00767
    40  Cu(63)            -0.28611    -339.35540    -121.09044    -113.19678
    41  Cl(35)             0.04265      18.70199       6.67334       6.23831
    42  O(17)             -0.00446       2.70533       0.96533       0.90240
    43  O(17)             -0.00479       2.90285       1.03581       0.96829
    44  H(1)              -0.00002      -0.08724      -0.03113      -0.02910
    45  H(1)              -0.00007      -0.32656      -0.11653      -0.10893
    46  H(1)              -0.00004      -0.19973      -0.07127      -0.06662
    47  H(1)              -0.00001      -0.05541      -0.01977      -0.01848
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.001284     -0.000541     -0.000743
     2   Atom        0.003956     -0.002151     -0.001805
     3   Atom        0.000642      0.000093     -0.000735
     4   Atom        0.001118     -0.000247     -0.000871
     5   Atom        0.000851     -0.000499     -0.000352
     6   Atom        0.002929     -0.001576     -0.001352
     7   Atom        0.002051     -0.001019     -0.001031
     8   Atom        0.002941     -0.001323     -0.001618
     9   Atom        0.001460     -0.000911     -0.000549
    10   Atom        0.006245      0.002052     -0.008297
    11   Atom        0.003411     -0.003303     -0.000108
    12   Atom        0.007083      0.006427     -0.013510
    13   Atom        0.149041     -0.086529     -0.062513
    14   Atom        0.003522     -0.001369     -0.002153
    15   Atom        0.011379     -0.000786     -0.010594
    16   Atom        0.003265     -0.012321      0.009055
    17   Atom       -0.078160      0.159260     -0.081100
    18   Atom        0.006524      0.002216     -0.008741
    19   Atom       -0.001267      0.003612     -0.002346
    20   Atom        0.003675     -0.002011     -0.001663
    21   Atom        0.001812     -0.000841     -0.000971
    22   Atom        0.001199     -0.000552     -0.000647
    23   Atom        0.000801     -0.000278     -0.000522
    24   Atom        0.000836     -0.000410     -0.000426
    25   Atom        0.001413     -0.000771     -0.000642
    26   Atom        0.001952     -0.000939     -0.001013
    27   Atom        0.001023     -0.000487     -0.000536
    28   Atom        0.001180     -0.000561     -0.000620
    29   Atom        0.001571     -0.000886     -0.000685
    30   Atom        0.002976     -0.001324     -0.001651
    31   Atom        0.001224     -0.001180     -0.000044
    32   Atom        0.000720     -0.000711     -0.000009
    33   Atom        0.000189     -0.000573      0.000384
    34   Atom        0.007523     -0.002570     -0.004954
    35   Atom        0.000951      0.000223     -0.001174
    36   Atom        0.002452     -0.002104     -0.000348
    37   Atom        0.061214     -0.035417     -0.025797
    38   Atom        0.001132      0.000007     -0.001139
    39   Atom        0.001592     -0.002200      0.000608
    40   Atom        1.797657      1.986194     -3.783851
    41   Atom       -0.146326      0.354433     -0.208107
    42   Atom       -0.006751     -0.007080      0.013832
    43   Atom       -0.007348     -0.007994      0.015343
    44   Atom       -0.005359     -0.004033      0.009392
    45   Atom       -0.004603     -0.004334      0.008937
    46   Atom       -0.002835     -0.003681      0.006516
    47   Atom       -0.003875     -0.004936      0.008810
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.001383     -0.001049     -0.000644
     2   Atom        0.001779     -0.002223     -0.000933
     3   Atom        0.001632     -0.001081     -0.000941
     4   Atom        0.001160     -0.000343     -0.000204
     5   Atom        0.000692     -0.000866     -0.000372
     6   Atom        0.000072     -0.001081     -0.000030
     7   Atom        0.000134     -0.000128      0.000004
     8   Atom       -0.001368     -0.000870      0.000258
     9   Atom       -0.000134     -0.000899      0.000069
    10   Atom        0.006714      0.001568      0.000778
    11   Atom        0.001216     -0.004664     -0.000981
    12   Atom        0.004857      0.005502      0.000446
    13   Atom       -0.030602      0.081145     -0.009774
    14   Atom        0.002683      0.002697      0.000743
    15   Atom       -0.013320     -0.000871      0.005320
    16   Atom       -0.003900      0.012192     -0.006866
    17   Atom        0.068280      0.000345      0.011901
    18   Atom        0.008448      0.007061      0.004186
    19   Atom        0.001836      0.000363      0.000860
    20   Atom       -0.002986      0.003070     -0.001228
    21   Atom       -0.000549      0.000377     -0.000041
    22   Atom       -0.000512     -0.000304      0.000077
    23   Atom       -0.000626     -0.000238      0.000109
    24   Atom       -0.000225     -0.000199      0.000030
    25   Atom       -0.000524     -0.000771      0.000162
    26   Atom        0.000234      0.000413      0.000032
    27   Atom       -0.000393      0.000361     -0.000105
    28   Atom        0.000226      0.000146      0.000012
    29   Atom        0.000364      0.000954      0.000132
    30   Atom        0.000820      0.000038     -0.000022
    31   Atom       -0.001140      0.002167     -0.000981
    32   Atom       -0.000541      0.001197     -0.000381
    33   Atom       -0.001300      0.001809     -0.001404
    34   Atom       -0.011428     -0.002320      0.004356
    35   Atom       -0.001576      0.000601     -0.000365
    36   Atom       -0.006125     -0.000254      0.004387
    37   Atom       -0.040226      0.060540     -0.029264
    38   Atom       -0.002205     -0.001145      0.001014
    39   Atom       -0.000642      0.003412     -0.000463
    40   Atom        0.073951      1.532002     -0.398713
    41   Atom        0.190671      0.002045      0.007888
    42   Atom       -0.000495     -0.006026      0.002194
    43   Atom        0.000188     -0.004836      0.000489
    44   Atom       -0.000517     -0.001687      0.004682
    45   Atom        0.000325     -0.001293     -0.002545
    46   Atom       -0.001688     -0.005124      0.004169
    47   Atom        0.000820     -0.004546     -0.002451
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0013    -0.178    -0.063    -0.059 -0.2603  0.8449  0.4674
     1 C(13)  Bbb    -0.0012    -0.157    -0.056    -0.052  0.5097 -0.2909  0.8097
              Bcc     0.0025     0.335     0.119     0.112  0.8200  0.4490 -0.3549
 
              Baa    -0.0029    -0.393    -0.140    -0.131  0.0204  0.7488  0.6625
     2 C(13)  Bbb    -0.0023    -0.311    -0.111    -0.104  0.4126 -0.6099  0.6766
              Bcc     0.0052     0.704     0.251     0.235  0.9107  0.2595 -0.3214
 
              Baa    -0.0014    -0.721    -0.257    -0.240  0.0988  0.4627  0.8810
     3 H(1)   Bbb    -0.0013    -0.684    -0.244    -0.228  0.7060 -0.6565  0.2656
              Bcc     0.0026     1.404     0.501     0.468  0.7012  0.5958 -0.3915
 
              Baa    -0.0009    -0.497    -0.177    -0.166 -0.0293  0.3309  0.9432
     4 H(1)   Bbb    -0.0009    -0.485    -0.173    -0.162 -0.5116  0.8057 -0.2985
              Bcc     0.0018     0.982     0.350     0.327  0.8587  0.4913 -0.1456
 
              Baa    -0.0008    -0.432    -0.154    -0.144  0.2580  0.4503  0.8548
     5 H(1)   Bbb    -0.0008    -0.421    -0.150    -0.140 -0.4959  0.8210 -0.2829
              Bcc     0.0016     0.853     0.304     0.284  0.8292  0.3509 -0.4351
 
              Baa    -0.0016    -0.217    -0.077    -0.072  0.2139  0.3255  0.9210
     6 C(13)  Bbb    -0.0016    -0.211    -0.075    -0.070 -0.0902  0.9454 -0.3132
              Bcc     0.0032     0.428     0.153     0.143  0.9727  0.0161 -0.2316
 
              Baa    -0.0010    -0.556    -0.198    -0.186  0.0573 -0.4957  0.8666
     7 H(1)   Bbb    -0.0010    -0.544    -0.194    -0.181 -0.0171  0.8674  0.4973
              Bcc     0.0021     1.100     0.393     0.367  0.9982  0.0434 -0.0412
 
              Baa    -0.0018    -0.949    -0.339    -0.317  0.1547 -0.0916  0.9837
     8 H(1)   Bbb    -0.0017    -0.920    -0.328    -0.307  0.2887  0.9564  0.0437
              Bcc     0.0035     1.869     0.667     0.623  0.9449 -0.2772 -0.1744
 
              Baa    -0.0009    -0.495    -0.177    -0.165 -0.1098  0.8984 -0.4252
     9 H(1)   Bbb    -0.0009    -0.472    -0.168    -0.157  0.3438  0.4357  0.8318
              Bcc     0.0018     0.967     0.345     0.323  0.9326 -0.0549 -0.3567
 
              Baa    -0.0085    -1.136    -0.405    -0.379 -0.1022 -0.0083  0.9947
    10 C(13)  Bbb    -0.0029    -0.385    -0.137    -0.128 -0.5863  0.8083 -0.0535
              Bcc     0.0113     1.521     0.543     0.507  0.8036  0.5887  0.0875
 
              Baa    -0.0036    -1.916    -0.684    -0.639  0.1160  0.9046  0.4101
    11 H(1)   Bbb    -0.0033    -1.752    -0.625    -0.584  0.5719 -0.3984  0.7170
              Bcc     0.0069     3.668     1.309     1.224  0.8121  0.1514 -0.5636
 
              Baa    -0.0149    -2.002    -0.714    -0.668 -0.2501  0.0367  0.9675
    12 C(13)  Bbb     0.0025     0.341     0.122     0.114 -0.6038  0.7753 -0.1855
              Bcc     0.0124     1.661     0.593     0.554  0.7569  0.6306  0.1717
 
              Baa    -0.0908    -3.503    -1.250    -1.168  0.2828  0.7955 -0.5359
    13 N(14)  Bbb    -0.0896    -3.457    -1.233    -1.153 -0.1896  0.5940  0.7818
              Bcc     0.1804     6.959     2.483     2.321  0.9403 -0.1195  0.3188
 
              Baa    -0.0033    -1.774    -0.633    -0.592 -0.4477  0.2934  0.8447
    14 H(1)   Bbb    -0.0024    -1.260    -0.450    -0.420 -0.2109  0.8833 -0.4186
              Bcc     0.0057     3.034     1.083     1.012  0.8690  0.3655  0.3336
 
              Baa    -0.0142    -7.602    -2.712    -2.536 -0.2724 -0.5746  0.7718
    15 H(1)   Bbb    -0.0061    -3.266    -1.165    -1.089  0.4923  0.6060  0.6249
              Bcc     0.0204    10.867     3.878     3.625  0.8267 -0.5502 -0.1178
 
              Baa    -0.0143    -7.654    -2.731    -2.553  0.0276  0.9630  0.2682
    16 H(1)   Bbb    -0.0062    -3.310    -1.181    -1.104  0.8032  0.1384 -0.5795
              Bcc     0.0205    10.963     3.912     3.657  0.5951 -0.2314  0.7696
 
              Baa    -0.0969     7.011     2.502     2.338  0.9491 -0.2612  0.1761
    17 O(17)  Bbb    -0.0811     5.870     2.095     1.958 -0.1817  0.0029  0.9833
              Bcc     0.1780   -12.881    -4.596    -4.297  0.2573  0.9653  0.0447
 
              Baa    -0.0116     0.838     0.299     0.279 -0.3274 -0.0851  0.9410
    18 O(17)  Bbb    -0.0042     0.305     0.109     0.102 -0.5627  0.8176 -0.1218
              Bcc     0.0158    -1.143    -0.408    -0.381  0.7590  0.5694  0.3156
 
              Baa    -0.0025    -1.325    -0.473    -0.442 -0.1536 -0.0926  0.9838
    19 H(1)   Bbb    -0.0019    -0.999    -0.356    -0.333  0.9364 -0.3315  0.1150
              Bcc     0.0044     2.324     0.829     0.775  0.3155  0.9389  0.1376
 
              Baa    -0.0033    -0.444    -0.159    -0.148  0.4687  0.8502 -0.2398
    20 C(13)  Bbb    -0.0030    -0.404    -0.144    -0.135 -0.2386  0.3832  0.8923
              Bcc     0.0063     0.849     0.303     0.283  0.8505 -0.3611  0.3825
 
              Baa    -0.0010    -0.139    -0.049    -0.046 -0.1877 -0.3402  0.9214
    21 C(13)  Bbb    -0.0009    -0.126    -0.045    -0.042  0.1335  0.9205  0.3671
              Bcc     0.0020     0.264     0.094     0.088  0.9731 -0.1919  0.1273
 
              Baa    -0.0007    -0.094    -0.033    -0.031  0.2655  0.4923  0.8290
    22 C(13)  Bbb    -0.0007    -0.092    -0.033    -0.031  0.1390  0.8313 -0.5382
              Bcc     0.0014     0.186     0.066     0.062  0.9540 -0.2581 -0.1523
 
              Baa    -0.0006    -0.302    -0.108    -0.101  0.4139  0.9102 -0.0183
    23 H(1)   Bbb    -0.0006    -0.301    -0.107    -0.100  0.1500 -0.0483  0.9875
              Bcc     0.0011     0.602     0.215     0.201  0.8979 -0.4115 -0.1565
 
              Baa    -0.0005    -0.245    -0.087    -0.082  0.2099  0.4375  0.8744
    24 H(1)   Bbb    -0.0004    -0.239    -0.085    -0.080  0.0831  0.8831 -0.4618
              Bcc     0.0009     0.483     0.172     0.161  0.9742 -0.1696 -0.1490
 
              Baa    -0.0009    -0.484    -0.173    -0.161  0.3730  0.5344  0.7585
    25 H(1)   Bbb    -0.0009    -0.470    -0.168    -0.157 -0.0059  0.8188 -0.5740
              Bcc     0.0018     0.954     0.340     0.318  0.9278 -0.2096 -0.3086
 
              Baa    -0.0011    -0.143    -0.051    -0.048 -0.1357  0.0028  0.9907
    26 C(13)  Bbb    -0.0010    -0.129    -0.046    -0.043 -0.0783  0.9968 -0.0135
              Bcc     0.0020     0.272     0.097     0.091  0.9877  0.0794  0.1350
 
              Baa    -0.0006    -0.333    -0.119    -0.111 -0.1077  0.3898  0.9146
    27 H(1)   Bbb    -0.0006    -0.308    -0.110    -0.103  0.2965  0.8907 -0.3447
              Bcc     0.0012     0.640     0.228     0.214  0.9489 -0.2340  0.2115
 
              Baa    -0.0006    -0.337    -0.120    -0.112 -0.0961  0.1339  0.9863
    28 H(1)   Bbb    -0.0006    -0.314    -0.112    -0.105 -0.1135  0.9830 -0.1444
              Bcc     0.0012     0.651     0.232     0.217  0.9889  0.1258  0.0792
 
              Baa    -0.0010    -0.552    -0.197    -0.184 -0.3457  0.0142  0.9383
    29 H(1)   Bbb    -0.0009    -0.500    -0.179    -0.167 -0.1211  0.9908 -0.0596
              Bcc     0.0020     1.052     0.376     0.351  0.9305  0.1342  0.3408
 
              Baa    -0.0017    -0.884    -0.315    -0.295 -0.0353  0.1541  0.9874
    30 H(1)   Bbb    -0.0015    -0.785    -0.280    -0.262 -0.1779  0.9713 -0.1579
              Bcc     0.0031     1.669     0.595     0.557  0.9834  0.1812  0.0069
 
              Baa    -0.0018    -0.068    -0.024    -0.023 -0.2342  0.6889  0.6860
    31 N(14)  Bbb    -0.0016    -0.061    -0.022    -0.020  0.6116  0.6529 -0.4469
              Bcc     0.0033     0.129     0.046     0.043  0.7557 -0.3149  0.5742
 
              Baa    -0.0009    -0.484    -0.173    -0.161  0.5987  0.5809 -0.5515
    32 H(1)   Bbb    -0.0009    -0.467    -0.167    -0.156 -0.1920  0.7725  0.6053
              Bcc     0.0018     0.951     0.339     0.317  0.7776 -0.2565  0.5740
 
              Baa    -0.0016    -0.842    -0.300    -0.281  0.0381  0.8289  0.5581
    33 H(1)   Bbb    -0.0015    -0.810    -0.289    -0.270  0.7928  0.3149 -0.5218
              Bcc     0.0031     1.652     0.589     0.551  0.6083 -0.4624  0.6451
 
              Baa    -0.0111    -1.485    -0.530    -0.495  0.4422  0.8012 -0.4031
    34 C(13)  Bbb    -0.0048    -0.645    -0.230    -0.215  0.3861  0.2356  0.8919
              Bcc     0.0159     2.130     0.760     0.711  0.8095 -0.5500 -0.2052
 
              Baa    -0.0013    -0.713    -0.255    -0.238 -0.3149 -0.0974  0.9441
    35 H(1)   Bbb    -0.0010    -0.537    -0.192    -0.179  0.5537  0.7891  0.2661
              Bcc     0.0023     1.250     0.446     0.417  0.7709 -0.6065  0.1946
 
              Baa    -0.0080     0.581     0.207     0.194  0.4472  0.7829 -0.4326
    36 O(17)  Bbb     0.0003    -0.022    -0.008    -0.007  0.5349  0.1536  0.8309
              Bcc     0.0077    -0.559    -0.200    -0.187  0.7169 -0.6029 -0.3501
 
              Baa    -0.0622     4.498     1.605     1.500 -0.2106  0.5600  0.8013
    37 O(17)  Bbb    -0.0469     3.391     1.210     1.131  0.5079  0.7630 -0.3998
              Bcc     0.1090    -7.889    -2.815    -2.631  0.8353 -0.3228  0.4451
 
              Baa    -0.0018    -0.948    -0.338    -0.316  0.3366  0.7439 -0.5773
    38 H(1)   Bbb    -0.0016    -0.846    -0.302    -0.282  0.5772  0.3214  0.7507
              Bcc     0.0034     1.794     0.640     0.599  0.7440 -0.5859 -0.3212
 
              Baa    -0.0024    -1.278    -0.456    -0.426  0.5904  0.5560 -0.5851
    39 H(1)   Bbb    -0.0022    -1.197    -0.427    -0.399 -0.2942  0.8233  0.4855
              Bcc     0.0046     2.475     0.883     0.826  0.7516 -0.1145  0.6496
 
              Baa    -4.2031  -595.089  -212.343  -198.500 -0.2476  0.0652  0.9667
    40 Cu(63) Bbb     2.0085   284.371   101.471    94.856  0.1600  0.9868 -0.0256
              Bcc     2.1946   310.718   110.872   103.644  0.9556 -0.1483  0.2548
 
              Baa    -0.2108   -11.032    -3.937    -3.680  0.9232 -0.3145  0.2207
    41 Cl(35) Bbb    -0.2081   -10.890    -3.886    -3.633 -0.2132  0.0586  0.9753
              Bcc     0.4189    21.923     7.823     7.313  0.3197  0.9474  0.0130
 
              Baa    -0.0084     0.607     0.217     0.203  0.9593 -0.0870  0.2687
    42 O(17)  Bbb    -0.0073     0.528     0.188     0.176  0.1099  0.9914 -0.0716
              Bcc     0.0157    -1.135    -0.405    -0.379 -0.2601  0.0982  0.9606
 
              Baa    -0.0085     0.615     0.219     0.205  0.8492 -0.4955  0.1824
    43 O(17)  Bbb    -0.0078     0.567     0.202     0.189  0.4887  0.8684  0.0836
              Bcc     0.0163    -1.182    -0.422    -0.394 -0.1999  0.0181  0.9797
 
              Baa    -0.0056    -2.962    -1.057    -0.988  0.9622 -0.2093  0.1742
    44 H(1)   Bbb    -0.0055    -2.935    -1.047    -0.979  0.2504  0.9313 -0.2644
              Bcc     0.0111     5.897     2.104     1.967 -0.1069  0.2981  0.9485
 
              Baa    -0.0049    -2.592    -0.925    -0.865 -0.5362  0.8376  0.1042
    45 H(1)   Bbb    -0.0047    -2.494    -0.890    -0.832  0.8389  0.5151  0.1760
              Bcc     0.0095     5.087     1.815     1.697 -0.0937 -0.1818  0.9789
 
              Baa    -0.0052    -2.801    -0.999    -0.934 -0.5070  0.7189 -0.4756
    46 H(1)   Bbb    -0.0050    -2.658    -0.948    -0.887  0.7729  0.6234  0.1184
              Bcc     0.0102     5.459     1.948     1.821 -0.3816  0.3075  0.8717
 
              Baa    -0.0054    -2.872    -1.025    -0.958 -0.5603  0.8275 -0.0366
    47 H(1)   Bbb    -0.0053    -2.836    -1.012    -0.946  0.7712  0.5373  0.3414
              Bcc     0.0107     5.708     2.037     1.904 -0.3022 -0.1631  0.9392
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Wed Apr 14 14:51:41 2021, MaxMem=  4294967296 cpu:        69.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     246
 Leave Link  701 at Wed Apr 14 14:52:30 2021, MaxMem=  4294967296 cpu:       666.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr 14 14:52:30 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr 14 15:07:52 2021, MaxMem=  4294967296 cpu:     12896.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 5.27562230D+00-5.36925417D+00 2.86678002D+00
 Polarizability= 2.42883628D+02 2.19173955D+00 2.35335698D+02
                -4.86430006D+00 6.10871707D+00 2.10166557D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000031709    0.000041708    0.000007719
      2        6          -0.000061936    0.000155544    0.000014648
      3        1           0.000055366   -0.000050336   -0.000128639
      4        1           0.000044986   -0.000010010   -0.000027517
      5        1          -0.000017399    0.000021284   -0.000057259
      6        6          -0.000062862   -0.000053466    0.000055871
      7        1          -0.000042804    0.000004230   -0.000054758
      8        1           0.000071810   -0.000000425    0.000014235
      9        1           0.000019323    0.000034928   -0.000042593
     10        6          -0.000066129   -0.000001817    0.000094593
     11        1          -0.000087433    0.000029537    0.000021329
     12        6          -0.000379305    0.000077981    0.000207355
     13        7           0.000032061   -0.000221109   -0.000463363
     14        1          -0.000082805    0.000076678   -0.000006377
     15        1          -0.000038523    0.000104326   -0.000046577
     16        1          -0.000137091    0.000106212    0.000014974
     17        8           0.000317374    0.000009988    0.000049577
     18        8          -0.000051020   -0.000069759   -0.000021745
     19        1          -0.000025515    0.000033602   -0.000124218
     20        6          -0.000934353   -0.000453423    0.000147052
     21        6          -0.000082468   -0.000026919    0.000332649
     22        6           0.000263222    0.000188134    0.000169065
     23        1          -0.000557166   -0.000366954   -0.000066620
     24        1           0.000063906   -0.000081010    0.000026473
     25        1          -0.000201565    0.000050131   -0.000067364
     26        6          -0.000313205   -0.000242485   -0.000822861
     27        1          -0.001681404    0.000574709   -0.000012646
     28        1          -0.000018712   -0.000207159   -0.000310470
     29        1           0.000068889    0.000233438   -0.000175678
     30        1           0.000399830   -0.000265070    0.000302462
     31        7           0.001042692   -0.001579258    0.001643225
     32        1           0.001832943   -0.000142404    0.000789245
     33        1          -0.000522260   -0.000312300   -0.000629073
     34        6          -0.000909371    0.000670252   -0.001379103
     35        1           0.001173277    0.001383824    0.000859368
     36        8           0.001923918    0.000430526    0.000985310
     37        8           0.001000250    0.000553511   -0.000518223
     38        1          -0.000596793   -0.000841916   -0.000880101
     39        1          -0.000706020    0.000054848   -0.000020028
     40       29          -0.000420566    0.000141874    0.000031492
     41       17          -0.000239402    0.000163757    0.000122605
     42        8           0.000268155   -0.000553651   -0.000216020
     43        8           0.000106237   -0.000092034    0.000014228
     44        1           0.000023315   -0.000032901    0.000055776
     45        1           0.000003207   -0.000017213   -0.000075935
     46        1          -0.000448356    0.000424863    0.000187567
     47        1          -0.000058006    0.000055735    0.000000355
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001923918 RMS     0.000500794
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Apr 14 15:07:53 2021, MaxMem=  4294967296 cpu:        11.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.003108636 RMS     0.000512305
 Search for a local minimum.
 Step number   1 out of a maximum of  282
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .51231D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.00265  -0.00188   0.00022   0.00037   0.00057
     Eigenvalues ---    0.00075   0.00092   0.00132   0.00160   0.00196
     Eigenvalues ---    0.00229   0.00270   0.00282   0.00290   0.00336
     Eigenvalues ---    0.00385   0.00410   0.00455   0.00784   0.00798
     Eigenvalues ---    0.00954   0.01082   0.01401   0.01627   0.01723
     Eigenvalues ---    0.01998   0.02028   0.02213   0.02590   0.02749
     Eigenvalues ---    0.02928   0.02963   0.03204   0.03266   0.03684
     Eigenvalues ---    0.03721   0.03847   0.04172   0.04270   0.04391
     Eigenvalues ---    0.04458   0.04580   0.04660   0.04672   0.04728
     Eigenvalues ---    0.04755   0.04782   0.04796   0.04854   0.04913
     Eigenvalues ---    0.04945   0.04997   0.05011   0.05064   0.05122
     Eigenvalues ---    0.05271   0.05351   0.05510   0.05900   0.05955
     Eigenvalues ---    0.06383   0.06815   0.07628   0.08349   0.08828
     Eigenvalues ---    0.09054   0.11154   0.12608   0.12729   0.13033
     Eigenvalues ---    0.13048   0.13186   0.13268   0.13598   0.13885
     Eigenvalues ---    0.14612   0.14863   0.15184   0.15280   0.15775
     Eigenvalues ---    0.15792   0.15837   0.16203   0.16938   0.17267
     Eigenvalues ---    0.19284   0.19298   0.19420   0.19891   0.20127
     Eigenvalues ---    0.20311   0.22330   0.22603   0.24581   0.27672
     Eigenvalues ---    0.28140   0.30198   0.30687   0.31351   0.31470
     Eigenvalues ---    0.31818   0.32419   0.33872   0.34608   0.34892
     Eigenvalues ---    0.35029   0.35066   0.35220   0.35281   0.35350
     Eigenvalues ---    0.35409   0.35428   0.35538   0.35634   0.35965
     Eigenvalues ---    0.36060   0.36217   0.36333   0.36414   0.36493
     Eigenvalues ---    0.45162   0.45690   0.46746   0.47398   0.48152
     Eigenvalues ---    0.49360   0.50158   0.54986   0.55109   0.55196
     Eigenvalues ---    0.57059   0.57140   0.57454   0.80649   0.86521
 Eigenvalue     1 is  -2.65D-03 should be greater than     0.000000 Eigenvector:
                         D109      D110      D106      D108       D86
   1                    0.40165   0.33073  -0.32942  -0.25901  -0.24796
                          D82       D84      D112      D113      D114
   1                   -0.22657  -0.21822  -0.19102  -0.19021  -0.18984
 Eigenvalue     2 is  -1.88D-03 should be greater than     0.000000 Eigenvector:
                          D66      D111      D116       D68       D63
   1                    0.22924  -0.22575  -0.21657   0.21128   0.20527
                         D108       D67      D113       D69      D106
   1                    0.20513   0.20418  -0.20154   0.19255   0.19123
 RFO step:  Lambda=-2.87439935D-03 EMin=-2.65278034D-03
 I=     1 Eig=   -2.65D-03 Dot1= -3.95D-04
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 I=     2 Eig=   -1.88D-03 Dot1= -7.18D-06
 I=     2 Stepn= -3.00D-01 RXN=   6.71D-01 EDone=F
 Mixed    2 eigenvectors in step.  Raw Step.Grad=  4.02D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -1.24D-04.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.20885808 RMS(Int)=  0.00898453
 Iteration  2 RMS(Cart)=  0.02579650 RMS(Int)=  0.00032209
 Iteration  3 RMS(Cart)=  0.00027811 RMS(Int)=  0.00031070
 Iteration  4 RMS(Cart)=  0.00000006 RMS(Int)=  0.00031070
 ITry= 1 IFail=0 DXMaxC= 1.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88108  -0.00007   0.00000  -0.00083  -0.00083   2.88026
    R2        2.04802   0.00005   0.00000  -0.00012  -0.00012   2.04789
    R3        2.05283   0.00000   0.00000   0.00003   0.00003   2.05287
    R4        2.04990  -0.00003   0.00000   0.00010   0.00010   2.05000
    R5        2.88602  -0.00002   0.00000   0.00092   0.00092   2.88694
    R6        2.92613  -0.00011   0.00000  -0.00071  -0.00071   2.92542
    R7        2.05408  -0.00003   0.00000   0.00057   0.00057   2.05465
    R8        2.05353   0.00006   0.00000   0.00007   0.00007   2.05361
    R9        2.05123   0.00001   0.00000  -0.00023  -0.00023   2.05101
   R10        2.04981  -0.00004   0.00000  -0.00021  -0.00021   2.04959
   R11        2.85008   0.00001   0.00000   0.00105   0.00114   2.85121
   R12        2.78496  -0.00004   0.00000  -0.00151  -0.00148   2.78348
   R13        2.05031   0.00004   0.00000   0.00053   0.00053   2.05084
   R14        2.29901   0.00052   0.00000   0.00064   0.00069   2.29970
   R15        2.45108   0.00010   0.00000  -0.00002  -0.00002   2.45105
   R16        1.90220   0.00007   0.00000  -0.00023  -0.00023   1.90198
   R17        1.90602   0.00000   0.00000  -0.00046  -0.00046   1.90556
   R18        3.87230   0.00039   0.00000  -0.00518  -0.00525   3.86705
   R19        3.85750   0.00005   0.00000  -0.00817  -0.00822   3.84928
   R20        1.81666  -0.00004   0.00000   0.00009   0.00009   1.81675
   R21        2.92357  -0.00162   0.00000   0.00242   0.00242   2.92599
   R22        2.81770   0.00077   0.00000  -0.00400  -0.00400   2.81370
   R23        2.86348   0.00131   0.00000  -0.00624  -0.00624   2.85724
   R24        2.05030  -0.00127   0.00000  -0.00153  -0.00153   2.04877
   R25        2.88114  -0.00013   0.00000  -0.00003  -0.00003   2.88111
   R26        2.88302  -0.00055   0.00000   0.00326   0.00326   2.88628
   R27        2.05841  -0.00135   0.00000  -0.00235  -0.00235   2.05606
   R28        2.05211   0.00033   0.00000  -0.00001  -0.00001   2.05211
   R29        2.04786   0.00003   0.00000  -0.00018  -0.00018   2.04768
   R30        2.05156   0.00019   0.00000  -0.00059  -0.00059   2.05097
   R31        2.04811  -0.00003   0.00000   0.00014   0.00014   2.04826
   R32        2.05132  -0.00011   0.00000   0.00168   0.00168   2.05300
   R33        2.05431  -0.00056   0.00000   0.00077   0.00077   2.05508
   R34        1.91412   0.00194   0.00000   0.00167   0.00167   1.91579
   R35        1.91792   0.00028   0.00000   0.00127   0.00127   1.91919
   R36        1.91988   0.00035   0.00000  -0.00051  -0.00051   1.91937
   R37        2.45772   0.00012   0.00000   0.00064   0.00082   2.45854
   R38        2.28070   0.00023   0.00000   0.00056   0.00029   2.28099
   R39        1.81076   0.00030   0.00000  -0.00009  -0.00009   1.81068
   R40        4.35672   0.00034   0.00000  -0.05466  -0.05421   4.30251
   R41        3.91498   0.00099   0.00000   0.00509   0.00464   3.91962
   R42        4.31156   0.00009   0.00000   0.00423   0.00423   4.31579
   R43        4.41905  -0.00018   0.00000   0.03640   0.03627   4.45532
   R44        4.39330  -0.00003   0.00000  -0.01605  -0.01604   4.37725
   R45        1.80494  -0.00046   0.00000  -0.00065  -0.00034   1.80460
   R46        1.80361   0.00003   0.00000   0.00015   0.00015   1.80376
   R47        1.80367   0.00000   0.00000   0.00018   0.00018   1.80385
   R48        1.80289  -0.00003   0.00000   0.00005   0.00005   1.80294
    A1        1.96667  -0.00004   0.00000  -0.00020  -0.00020   1.96647
    A2        1.94578  -0.00003   0.00000  -0.00051  -0.00051   1.94527
    A3        1.90020   0.00003   0.00000  -0.00047  -0.00047   1.89973
    A4        1.88927  -0.00003   0.00000   0.00051   0.00051   1.88978
    A5        1.87597   0.00007   0.00000   0.00068   0.00068   1.87665
    A6        1.88293   0.00001   0.00000   0.00005   0.00005   1.88298
    A7        1.91588   0.00016   0.00000  -0.00040  -0.00040   1.91549
    A8        1.98358  -0.00036   0.00000   0.00333   0.00333   1.98691
    A9        1.89243   0.00006   0.00000   0.00019   0.00018   1.89262
   A10        1.91137   0.00011   0.00000  -0.00476  -0.00476   1.90661
   A11        1.90283  -0.00010   0.00000   0.00212   0.00212   1.90495
   A12        1.85546   0.00013   0.00000  -0.00037  -0.00037   1.85509
   A13        1.93029   0.00004   0.00000  -0.00180  -0.00180   1.92848
   A14        1.98090  -0.00011   0.00000   0.00062   0.00062   1.98152
   A15        1.91115   0.00004   0.00000   0.00160   0.00160   1.91276
   A16        1.88263   0.00003   0.00000  -0.00127  -0.00127   1.88137
   A17        1.88567  -0.00001   0.00000   0.00002   0.00003   1.88570
   A18        1.86997   0.00001   0.00000   0.00084   0.00084   1.87080
   A19        1.96555  -0.00007   0.00000   0.01014   0.01015   1.97569
   A20        1.93090   0.00033   0.00000  -0.00427  -0.00427   1.92663
   A21        1.90151  -0.00016   0.00000  -0.00257  -0.00257   1.89894
   A22        1.85346  -0.00014   0.00000   0.00058   0.00056   1.85403
   A23        1.87456   0.00010   0.00000  -0.00401  -0.00400   1.87056
   A24        1.93721  -0.00007   0.00000   0.00029   0.00027   1.93748
   A25        2.13321   0.00015   0.00000   0.00228   0.00224   2.13545
   A26        2.01351  -0.00017   0.00000  -0.00040  -0.00038   2.01313
   A27        2.13644   0.00002   0.00000  -0.00192  -0.00190   2.13454
   A28        1.93631  -0.00005   0.00000   0.00095   0.00100   1.93731
   A29        1.93009  -0.00006   0.00000   0.00091   0.00094   1.93102
   A30        1.95881   0.00014   0.00000   0.00271   0.00253   1.96134
   A31        1.85957  -0.00003   0.00000   0.00182   0.00180   1.86137
   A32        1.92817  -0.00004   0.00000   0.00335   0.00340   1.93157
   A33        1.84634   0.00003   0.00000  -0.01025  -0.01020   1.83614
   A34        2.00071  -0.00012   0.00000   0.00096   0.00074   2.00145
   A35        1.93130   0.00004   0.00000  -0.00081  -0.00081   1.93048
   A36        1.92263   0.00108   0.00000  -0.00218  -0.00213   1.92050
   A37        2.01012  -0.00311   0.00000  -0.03887  -0.03878   1.97133
   A38        1.91829   0.00007   0.00000   0.00788   0.00799   1.92627
   A39        1.84188   0.00279   0.00000   0.01717   0.01690   1.85878
   A40        1.87220  -0.00178   0.00000   0.00128   0.00109   1.87329
   A41        1.89272   0.00105   0.00000   0.01742   0.01732   1.91004
   A42        1.95369  -0.00112   0.00000  -0.00266  -0.00266   1.95103
   A43        1.96785   0.00168   0.00000  -0.00046  -0.00046   1.96740
   A44        1.82159  -0.00058   0.00000   0.00024   0.00024   1.82183
   A45        1.95199  -0.00071   0.00000   0.00271   0.00270   1.95470
   A46        1.86130   0.00078   0.00000   0.00156   0.00156   1.86286
   A47        1.89869  -0.00005   0.00000  -0.00144  -0.00144   1.89725
   A48        1.95404  -0.00021   0.00000  -0.00065  -0.00066   1.95338
   A49        1.89617   0.00016   0.00000   0.00068   0.00068   1.89685
   A50        1.96628  -0.00017   0.00000  -0.00031  -0.00031   1.96596
   A51        1.86929   0.00019   0.00000   0.00303   0.00303   1.87232
   A52        1.91061  -0.00002   0.00000  -0.00683  -0.00684   1.90377
   A53        1.86256   0.00008   0.00000   0.00465   0.00465   1.86720
   A54        1.90423  -0.00041   0.00000  -0.00195  -0.00195   1.90228
   A55        1.96891   0.00053   0.00000  -0.00095  -0.00095   1.96796
   A56        1.95423  -0.00012   0.00000   0.00420   0.00420   1.95843
   A57        1.86100   0.00005   0.00000  -0.00030  -0.00031   1.86069
   A58        1.88036   0.00006   0.00000  -0.00047  -0.00047   1.87989
   A59        1.89085  -0.00013   0.00000  -0.00073  -0.00073   1.89012
   A60        1.94303  -0.00038   0.00000  -0.00854  -0.00855   1.93448
   A61        1.95912  -0.00095   0.00000   0.00414   0.00414   1.96325
   A62        1.93633   0.00030   0.00000  -0.00069  -0.00071   1.93562
   A63        1.86511   0.00070   0.00000   0.00172   0.00173   1.86684
   A64        1.89069   0.00035   0.00000  -0.00096  -0.00098   1.88971
   A65        1.86574   0.00004   0.00000   0.00476   0.00475   1.87050
   A66        2.07770  -0.00106   0.00000  -0.01323  -0.01271   2.06500
   A67        2.09421   0.00101   0.00000   0.00950   0.01005   2.10426
   A68        2.11126   0.00005   0.00000   0.00390   0.00208   2.11334
   A69        1.98825   0.00120   0.00000  -0.00549  -0.00560   1.98265
   A70        2.06161  -0.00033   0.00000   0.02965   0.02831   2.08992
   A71        2.19454  -0.00078   0.00000  -0.04134  -0.04160   2.15294
   A72        2.37747  -0.00001   0.00000  -0.01492  -0.01805   2.35942
   A73        1.40060  -0.00004   0.00000   0.00167   0.00182   1.40242
   A74        1.70548  -0.00021   0.00000  -0.00683  -0.00696   1.69853
   A75        1.52655  -0.00018   0.00000  -0.04968  -0.04936   1.47719
   A76        1.62019   0.00032   0.00000   0.00333   0.00330   1.62349
   A77        1.52235   0.00019   0.00000   0.01892   0.01863   1.54098
   A78        1.50254  -0.00027   0.00000   0.01752   0.01752   1.52006
   A79        1.55872   0.00003   0.00000  -0.00037  -0.00048   1.55824
   A80        1.65517   0.00005   0.00000  -0.01467  -0.01421   1.64096
   A81        1.62506  -0.00017   0.00000   0.01139   0.01019   1.63525
   A82        1.49357  -0.00002   0.00000   0.04110   0.04160   1.53517
   A83        1.61905   0.00027   0.00000  -0.01442  -0.01460   1.60444
   A84        1.60349  -0.00002   0.00000  -0.00438  -0.00432   1.59917
   A85        2.03511  -0.00011   0.00000   0.00679   0.00648   2.04159
   A86        1.95601   0.00009   0.00000  -0.00880  -0.00857   1.94744
   A87        1.85186   0.00005   0.00000  -0.00246  -0.00251   1.84935
   A88        1.93449   0.00010   0.00000  -0.00666  -0.00667   1.92782
   A89        2.16766  -0.00012   0.00000   0.01589   0.01586   2.18351
   A90        1.85611   0.00000   0.00000  -0.00002  -0.00004   1.85607
   A91        2.17954   0.00049   0.00000  -0.02378  -0.02450   2.15504
   A92        2.92295   0.00015   0.00000   0.02059   0.02045   2.94340
   A93        3.10608  -0.00024   0.00000  -0.00516  -0.00513   3.10095
   A94        3.14674   0.00014   0.00000  -0.04634  -0.04606   3.10068
   A95        3.16613  -0.00030   0.00000  -0.04442  -0.04486   3.12127
   A96        3.16057  -0.00002   0.00000  -0.00521  -0.00526   3.15530
   A97        3.05912  -0.00027   0.00000   0.02529   0.02503   3.08415
    D1       -2.99663  -0.00006   0.00000  -0.00374  -0.00374  -3.00036
    D2        1.13946  -0.00008   0.00000   0.00039   0.00040   1.13986
    D3       -0.91959  -0.00005   0.00000  -0.00130  -0.00130  -0.92089
    D4        1.15810   0.00003   0.00000  -0.00388  -0.00388   1.15421
    D5       -0.98900   0.00002   0.00000   0.00025   0.00025  -0.98875
    D6       -3.04806   0.00004   0.00000  -0.00144  -0.00144  -3.04949
    D7       -0.91716   0.00001   0.00000  -0.00333  -0.00333  -0.92048
    D8       -3.06425   0.00000   0.00000   0.00081   0.00081  -3.06345
    D9        1.15988   0.00002   0.00000  -0.00088  -0.00089   1.15899
   D10       -1.03937   0.00011   0.00000   0.00509   0.00509  -1.03428
   D11        3.12525   0.00012   0.00000   0.00762   0.00762   3.13287
   D12        1.03674   0.00015   0.00000   0.00502   0.00502   1.04175
   D13        1.14974  -0.00016   0.00000   0.00574   0.00574   1.15548
   D14       -0.96883  -0.00015   0.00000   0.00827   0.00827  -0.96056
   D15       -3.05734  -0.00012   0.00000   0.00567   0.00567  -3.05167
   D16       -3.11000   0.00000   0.00000   0.00383   0.00383  -3.10617
   D17        1.05462   0.00001   0.00000   0.00637   0.00637   1.06099
   D18       -1.03389   0.00003   0.00000   0.00376   0.00376  -1.03013
   D19       -0.83541   0.00004   0.00000   0.00928   0.00927  -0.82614
   D20       -2.90655   0.00004   0.00000   0.00478   0.00479  -2.90175
   D21        1.24248   0.00002   0.00000   0.00888   0.00888   1.25136
   D22       -2.98498   0.00000   0.00000   0.01103   0.01102  -2.97396
   D23        1.22707   0.00000   0.00000   0.00654   0.00655   1.23361
   D24       -0.90709  -0.00002   0.00000   0.01063   0.01063  -0.89646
   D25        1.24487  -0.00001   0.00000   0.01119   0.01118   1.25605
   D26       -0.82627  -0.00001   0.00000   0.00670   0.00671  -0.81956
   D27       -2.96042  -0.00003   0.00000   0.01079   0.01079  -2.94963
   D28       -1.73815  -0.00028   0.00000  -0.02805  -0.02805  -1.76620
   D29        1.41009  -0.00011   0.00000  -0.02274  -0.02274   1.38735
   D30        0.37775  -0.00001   0.00000  -0.02693  -0.02690   0.35085
   D31       -2.75720   0.00016   0.00000  -0.02162  -0.02159  -2.77879
   D32        2.45151  -0.00012   0.00000  -0.02832  -0.02831   2.42320
   D33       -0.68344   0.00006   0.00000  -0.02301  -0.02300  -0.70644
   D34       -0.40690  -0.00001   0.00000   0.01985   0.01986  -0.38704
   D35       -2.46637   0.00009   0.00000   0.01641   0.01639  -2.44998
   D36        1.75958   0.00000   0.00000   0.02695   0.02697   1.78654
   D37       -2.54489  -0.00003   0.00000   0.00963   0.00964  -2.53525
   D38        1.67882   0.00007   0.00000   0.00619   0.00618   1.68499
   D39       -0.37842  -0.00002   0.00000   0.01673   0.01675  -0.36167
   D40        1.70623  -0.00004   0.00000   0.01391   0.01393   1.72016
   D41       -0.35325   0.00006   0.00000   0.01048   0.01046  -0.34278
   D42       -2.41048  -0.00003   0.00000   0.02102   0.02104  -2.38945
   D43       -0.17691   0.00003   0.00000   0.02263   0.02266  -0.15425
   D44        2.95757  -0.00016   0.00000   0.01696   0.01699   2.97456
   D45       -3.12142  -0.00019   0.00000  -0.00500  -0.00500  -3.12641
   D46        0.02683  -0.00002   0.00000   0.00030   0.00029   0.02712
   D47        0.25686   0.00006   0.00000  -0.00581  -0.00583   0.25103
   D48       -2.90370   0.00008   0.00000  -0.00060  -0.00056  -2.90427
   D49        1.76595  -0.00018   0.00000   0.02034   0.02016   1.78611
   D50       -1.29317   0.00009   0.00000  -0.00494  -0.00487  -1.29804
   D51        2.42785   0.00007   0.00000  -0.00007  -0.00007   2.42778
   D52       -0.73271   0.00009   0.00000   0.00514   0.00519  -0.72752
   D53       -2.34624  -0.00017   0.00000   0.02609   0.02592  -2.32033
   D54        0.87782   0.00010   0.00000   0.00080   0.00088   0.87870
   D55       -1.84947   0.00003   0.00000  -0.00187  -0.00187  -1.85133
   D56        1.27315   0.00004   0.00000   0.00333   0.00340   1.27655
   D57       -0.34038  -0.00021   0.00000   0.02428   0.02412  -0.31626
   D58        2.88369   0.00006   0.00000  -0.00101  -0.00091   2.88277
   D59       -0.05185  -0.00004   0.00000  -0.00858  -0.00859  -0.06044
   D60        3.06521   0.00026   0.00000   0.03584   0.03627   3.10148
   D61       -1.58940   0.00010   0.00000   0.04500   0.04457  -1.54483
   D62        1.57115   0.00029   0.00000  -0.00517  -0.00520   1.56595
   D63        3.07238  -0.00147   0.00000  -0.02904  -0.02914   3.04325
   D64       -0.99174  -0.00198   0.00000  -0.02795  -0.02804  -1.01978
   D65        1.06599  -0.00153   0.00000  -0.02976  -0.02985   1.03614
   D66       -1.13054   0.00084   0.00000  -0.03490  -0.03484  -1.16538
   D67        1.08851   0.00032   0.00000  -0.03381  -0.03374   1.05478
   D68       -3.13693   0.00077   0.00000  -0.03562  -0.03555   3.11070
   D69        1.01309   0.00001   0.00000  -0.03408  -0.03406   0.97904
   D70       -3.05104  -0.00050   0.00000  -0.03299  -0.03296  -3.08399
   D71       -0.99330  -0.00005   0.00000  -0.03480  -0.03477  -1.02807
   D72       -0.70835  -0.00044   0.00000  -0.01274  -0.01279  -0.72115
   D73       -2.79834  -0.00042   0.00000  -0.01184  -0.01188  -2.81022
   D74        1.39867  -0.00005   0.00000  -0.02020  -0.02024   1.37842
   D75       -2.88844   0.00092   0.00000   0.02497   0.02500  -2.86344
   D76        1.30476   0.00094   0.00000   0.02586   0.02591   1.33067
   D77       -0.78142   0.00131   0.00000   0.01750   0.01755  -0.76387
   D78        1.37914  -0.00081   0.00000  -0.00370  -0.00371   1.37543
   D79       -0.71085  -0.00079   0.00000  -0.00280  -0.00280  -0.71364
   D80       -2.79702  -0.00041   0.00000  -0.01116  -0.01116  -2.80818
   D81        1.32993  -0.00108   0.00000   0.10978   0.10984   1.43978
   D82       -1.81638  -0.00074   0.00000   0.15087   0.15080  -1.66557
   D83       -2.82877   0.00039   0.00000   0.09547   0.09539  -2.73338
   D84        0.30811   0.00073   0.00000   0.13656   0.13635   0.44446
   D85       -0.82729   0.00021   0.00000   0.11343   0.11364  -0.71364
   D86        2.30959   0.00055   0.00000   0.15452   0.15460   2.46419
   D87       -0.92437   0.00082   0.00000  -0.00966  -0.00966  -0.93403
   D88       -2.98521   0.00061   0.00000  -0.01344  -0.01344  -2.99864
   D89        1.23811   0.00051   0.00000  -0.01947  -0.01946   1.21865
   D90        3.13125   0.00005   0.00000  -0.00908  -0.00908   3.12217
   D91        1.07041  -0.00016   0.00000  -0.01286  -0.01286   1.05755
   D92       -0.98945  -0.00027   0.00000  -0.01889  -0.01888  -1.00834
   D93        1.05757   0.00002   0.00000  -0.00982  -0.00983   1.04774
   D94       -1.00327  -0.00019   0.00000  -0.01360  -0.01360  -1.01687
   D95       -3.06313  -0.00029   0.00000  -0.01963  -0.01963  -3.08276
   D96        3.09082   0.00051   0.00000  -0.02471  -0.02471   3.06611
   D97        1.02598   0.00038   0.00000  -0.02245  -0.02245   1.00353
   D98       -1.11250   0.00024   0.00000  -0.02396  -0.02396  -1.13647
   D99       -0.97241  -0.00022   0.00000  -0.02646  -0.02645  -0.99887
   D100      -3.03725  -0.00035   0.00000  -0.02420  -0.02419  -3.06144
   D101       1.10745  -0.00049   0.00000  -0.02571  -0.02571   1.08174
   D102       1.07896   0.00029   0.00000  -0.02384  -0.02384   1.05512
   D103      -0.98587   0.00016   0.00000  -0.02158  -0.02158  -1.00746
   D104      -3.12436   0.00002   0.00000  -0.02309  -0.02310   3.13573
   D105       0.01938   0.00053   0.00000   0.05811   0.05814   0.07752
   D106      -2.84385   0.00034   0.00000   0.12547   0.12607  -2.71778
   D107      -3.11745   0.00018   0.00000   0.01659   0.01694  -3.10052
   D108       0.30250  -0.00001   0.00000   0.08396   0.08487   0.38737
   D109      -3.01447  -0.00038   0.00000  -0.21031  -0.20989   3.05882
   D110       0.12231  -0.00004   0.00000  -0.16846  -0.16783  -0.04551
   D111      -0.14629   0.00010   0.00000   0.02548   0.02667  -0.11963
   D112      -2.97326  -0.00048   0.00000   0.09331   0.09360  -2.87966
   D113       0.99780  -0.00032   0.00000   0.15616   0.15592   1.15372
   D114      -2.12580  -0.00033   0.00000   0.15245   0.15238  -1.97342
   D115      -0.50191  -0.00007   0.00000   0.13808   0.13763  -0.36428
   D116       2.56023  -0.00030   0.00000   0.15236   0.15279   2.71301
   D117      -2.39645  -0.00007   0.00000  -0.01954  -0.01914  -2.41559
   D118       1.74808  -0.00013   0.00000  -0.01408  -0.01354   1.73454
   D119      -0.99335  -0.00009   0.00000  -0.01538  -0.01596  -1.00930
   D120      -3.13200  -0.00015   0.00000  -0.00992  -0.01035   3.14083
   D121       0.52510   0.00010   0.00000   0.00383   0.00320   0.52829
   D122      -1.61356   0.00004   0.00000   0.00928   0.00880  -1.60476
   D123       2.18312   0.00015   0.00000  -0.01112  -0.01151   2.17161
   D124       0.04447   0.00010   0.00000  -0.00567  -0.00591   0.03856
   D125       2.07600   0.00000   0.00000   0.01226   0.01165   2.08765
   D126      -0.17669   0.00003   0.00000  -0.01532  -0.01597  -0.19266
   D127      -0.07199  -0.00003   0.00000   0.00245   0.00267  -0.06932
   D128      -2.32468   0.00000   0.00000  -0.02512  -0.02496  -2.34964
   D129      -1.82301   0.00006   0.00000   0.01595   0.01606  -1.80696
   D130       2.21712   0.00006   0.00000   0.00747   0.00760   2.22471
   D131       3.06040   0.00011   0.00000   0.01437   0.01433   3.07473
   D132       0.81734   0.00010   0.00000   0.00589   0.00587   0.82321
   D133       1.53726  -0.00008   0.00000  -0.00430  -0.00394   1.53333
   D134      -0.70579  -0.00008   0.00000  -0.01278  -0.01240  -0.71819
   D135      -0.11566  -0.00013   0.00000   0.00900   0.00897  -0.10669
   D136      -2.35872  -0.00013   0.00000   0.00052   0.00051  -2.35821
   D137      -0.33042  -0.00022   0.00000  -0.04183  -0.04217  -0.37259
   D138       1.86157  -0.00014   0.00000  -0.05069  -0.05100   1.81057
         Item               Value     Threshold  Converged?
 Maximum Force            0.003109     0.000450     NO 
 RMS     Force            0.000512     0.000300     NO 
 Maximum Displacement     1.001829     0.001800     NO 
 RMS     Displacement     0.221801     0.001200     NO 
 Predicted change in Energy=-8.094654D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr 14 15:08:00 2021, MaxMem=  4294967296 cpu:        95.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.768658   -1.362677    1.157321
      2          6           0       -4.064299   -0.101357    0.671489
      3          1           0       -4.078041   -2.107786    1.534497
      4          1           0       -5.361194   -1.816080    0.367740
      5          1           0       -5.439661   -1.099180    1.967964
      6          6           0       -5.098770    0.974322    0.344904
      7          1           0       -5.782561    0.623774   -0.423544
      8          1           0       -4.661297    1.905719   -0.000194
      9          1           0       -5.679094    1.202219    1.232395
     10          6           0       -3.156443   -0.327268   -0.561908
     11          1           0       -3.415119    0.257826    1.466292
     12          6           0       -2.252229   -1.527042   -0.422585
     13          7           0       -2.272383    0.832764   -0.767710
     14          1           0       -3.783420   -0.497717   -1.431176
     15          1           0       -2.651316    1.656909   -0.331589
     16          1           0       -2.182425    1.041220   -1.750197
     17          8           0       -1.075953   -1.425246   -0.127671
     18          8           0       -2.812340   -2.674079   -0.652579
     19          1           0       -2.181161   -3.389134   -0.531885
     20          6           0        3.607203   -1.241807    0.756388
     21          6           0        4.751960   -0.294083    0.321878
     22          6           0        5.175370   -0.542819   -1.121492
     23          1           0        5.422906   -1.585417   -1.297424
     24          1           0        6.066403    0.038570   -1.326922
     25          1           0        4.421591   -0.231452   -1.837598
     26          6           0        4.429587    1.176711    0.578110
     27          1           0        5.593339   -0.581269    0.949088
     28          1           0        5.295871    1.776984    0.325044
     29          1           0        4.203424    1.381892    1.620712
     30          1           0        3.596520    1.526446   -0.027157
     31          7           0        3.317536   -1.060929    2.205640
     32          1           0        4.176299   -0.964799    2.735789
     33          1           0        2.811308   -1.847265    2.601661
     34          6           0        2.311805   -0.976447    0.023156
     35          1           0        3.898257   -2.276117    0.611828
     36          8           0        2.154244   -1.496153   -1.159083
     37          8           0        1.464461   -0.268419    0.510665
     38          1           0        2.875337   -2.067904   -1.425939
     39          1           0        2.752527   -0.231410    2.361485
     40         29           0       -0.364193    0.483273   -0.116373
     41         17           0        0.360290    2.648632   -0.162980
     42          8           0        0.125772    0.186468   -2.403375
     43          8           0       -0.962052    0.661996    2.114337
     44          1           0       -0.685312    1.504570    2.467408
     45          1           0       -0.771127    0.013141    2.787236
     46          1           0        0.707546   -0.535614   -2.631567
     47          1           0        0.518032    0.969538   -2.782879
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524166   0.000000
     3  H    1.083698   2.184199   0.000000
     4  H    1.086329   2.171284   1.758662   0.000000
     5  H    1.084812   2.137315   1.749054   1.755226   0.000000
     6  C    2.496109   1.527702   3.457804   2.802807   2.655172
     7  H    2.733701   2.162715   3.768385   2.599339   2.967399
     8  H    3.468973   2.199072   4.336321   3.804867   3.675447
     9  H    2.722723   2.149765   3.689278   3.155760   2.427927
    10  C    2.574307   1.548066   2.900776   2.818107   3.494164
    11  H    2.133908   1.087271   2.457690   3.048789   2.488356
    12  C    2.975825   2.552092   2.738799   3.220841   4.007183
    13  N    3.841497   2.480895   4.148179   4.224497   4.609552
    14  H    2.901581   2.158054   3.387379   2.731950   3.828714
    15  H    3.977171   2.468641   4.437426   4.460286   4.545199
    16  H    4.573946   3.272842   4.929382   4.770156   5.386615
    17  O    3.910396   3.364752   3.498743   4.331452   4.851800
    18  O    2.970302   3.152690   2.589592   2.876433   4.031175
    19  H    3.695280   3.975399   3.083820   3.660114   4.702230
    20  C    8.386323   7.756274   7.772925   8.995164   9.128747
    21  C    9.616758   8.825293   9.095542  10.227143  10.355043
    22  C   10.234688   9.422375   9.753410  10.717190  11.069469
    23  H   10.485389   9.802353   9.927772  10.914339  11.353174
    24  H   11.204174  10.326875  10.756594  11.700494  12.022490
    25  H    9.731901   8.850016   9.334635  10.152706  10.605638
    26  C    9.559900   8.590010   9.169642  10.240138  10.223181
    27  H   10.393505   9.673539   9.808596  11.039226  11.092044
    28  H   10.575675   9.553062  10.218828  11.246554  11.234908
    29  H    9.393916   8.453183   8.987100  10.162622   9.963203
    30  H    8.928954   7.862951   8.633962   9.569172   9.619095
    31  N    8.159446   7.600388   7.499394   8.903285   8.760506
    32  H    9.091872   8.538989   8.419244   9.863879   9.647503
    33  H    7.731548   7.351717   6.976378   8.472377   8.309014
    34  C    7.181119   6.468448   6.662898   7.726489   7.992658
    35  H    8.731973   8.254419   8.031251   9.274084   9.508996
    36  O    7.301378   6.630741   6.816953   7.675633   8.222129
    37  O    6.361395   5.533621   5.928814   7.000375   7.104984
    38  H    8.099459   7.511662   7.557462   8.433335   9.033061
    39  H    7.700519   7.024395   7.131715   8.504038   8.247414
    40  Cu   4.942584   3.827964   4.819920   5.521902   5.710429
    41  Cl   6.643787   5.275962   6.723371   7.276723   7.226787
    42  O    6.247708   5.205222   6.200200   6.464988   7.192743
    43  O    4.416495   3.505489   4.209192   5.342650   4.813746
    44  H    5.158599   4.149926   5.042822   6.107306   5.443601
    45  H    4.530977   3.915926   4.123514   5.501702   4.868643
    46  H    6.710329   5.819731   6.536793   6.889488   7.698146
    47  H    6.993818   5.837571   7.016662   7.228510   7.895835
                    6          7          8          9         10
     6  C    0.000000
     7  H    1.086723   0.000000
     8  H    1.085345   1.754947   0.000000
     9  H    1.084598   1.757110   1.746452   0.000000
    10  C    2.507804   2.796448   2.750698   3.452915   0.000000
    11  H    2.146056   3.051259   2.533592   2.464178   2.126698
    12  C    3.866349   4.133915   4.214958   4.683079   1.508798
    13  N    3.040792   3.533197   2.728961   3.967695   1.472954
    14  H    2.655468   2.503923   2.931703   3.684831   1.085256
    15  H    2.629372   3.298563   2.052255   3.438056   2.060379
    16  H    3.591517   3.859437   3.155103   4.598746   2.057547
    17  O    4.707899   5.141808   4.895536   5.471953   2.392187
    18  O    4.419679   4.444153   4.981846   5.176591   2.373636
    19  H    5.321743   5.393074   5.871051   6.035623   3.213580
    20  C    8.993026   9.645740   8.879608   9.614321   6.951345
    21  C    9.932083  10.600672   9.672243  10.577091   7.957702
    22  C   10.488564  11.041934  10.198660  11.243012   8.353364
    23  H   10.952406  11.454549  10.749977  11.722855   8.702250
    24  H   11.328359  11.897752  10.969503  12.077288   9.261748
    25  H    9.841468  10.337103   9.510122  10.653831   7.685257
    26  C    9.533359  10.276041   9.138384  10.129865   7.817253
    27  H   10.821558  11.521604  10.594519  11.416167   8.882923
    28  H   10.425605  11.163420   9.963311  11.027398   8.755352
    29  H    9.398118  10.221234   9.026905   9.891777   7.864649
    30  H    8.720742   9.430753   8.266566   9.366355   7.023156
    31  N    8.856568   9.620946   8.793662   9.327830   7.078841
    32  H    9.772586  10.568058   9.686516  10.202203   8.065380
    33  H    8.696186   9.439941   8.757533   9.124757   6.923339
    34  C    7.669788   8.263112   7.545302   8.370384   5.537641
    35  H    9.569906  10.158720   9.546114  10.208310   7.412453
    36  O    7.808421   8.247908   7.705022   8.623315   5.470494
    37  O    6.681908   7.361256   6.520182   7.328987   4.744116
    38  H    8.716502   9.121903   8.638477   9.536181   6.337092
    39  H    8.195319   9.018617   8.069055   8.626841   6.593280
    40  Cu   4.782272   5.428886   4.527909   5.530302   2.941452
    41  Cl   5.732591   6.473219   5.078854   6.365009   4.624126
    42  O    5.955636   6.246549   5.625579   6.924381   3.798403
    43  O    4.510086   5.447900   4.438750   4.829095   3.599484
    44  H    4.925931   5.925821   4.696641   5.153110   4.317277
    45  H    5.061358   5.983014   5.146362   5.283899   4.125818
    46  H    6.697208   6.952772   6.458228   7.664166   4.388315
    47  H    6.428959   6.736727   5.953589   7.387891   4.485107
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.847090   0.000000
    13  N    2.574328   2.384995   0.000000
    14  H    3.016921   2.102691   2.119811   0.000000
    15  H    2.402748   3.210155   1.006483   2.670799   0.000000
    16  H    3.532568   2.891953   1.008378   2.243499   1.615977
    17  O    3.293197   1.216948   2.634332   3.144807   3.467425
    18  O    3.667291   1.297041   3.550036   2.507141   4.345851
    19  H    4.337705   1.866650   4.229463   3.425821   5.071855
    20  C    7.215668   5.983668   6.418431   7.743411   6.982501
    21  C    8.265317   7.150740   7.197109   8.715927   7.683872
    22  C    9.007449   7.525051   7.581979   8.964254   8.168217
    23  H    9.441735   7.725054   8.083667   9.271323   8.754347
    24  H    9.886828   8.512850   8.395166   9.864962   8.922351
    25  H    8.518750   6.944112   6.861961   8.219385   7.473955
    26  C    7.948120   7.277248   6.844409   8.619421   7.155231
    27  H    9.062224   8.020531   8.174135   9.674516   8.638514
    28  H    8.915808   8.273413   7.704813   9.523240   7.975173
    29  H    7.702569   7.369696   6.924029   8.754235   7.132642
    30  H    7.280306   6.609691   5.955975   7.780232   6.256609
    31  N    6.900318   6.176335   6.608637   7.997951   7.032167
    32  H    7.793334   7.184526   7.555875   8.996604   7.930857
    33  H    6.669998   5.906608   6.661767   7.847006   7.122041
    34  C    6.033550   4.618685   4.991342   6.284587   5.629653
    35  H    7.786940   6.281688   7.045925   8.145227   7.697769
    36  O    6.402096   4.467705   5.017176   6.027168   5.806889
    37  O    5.000046   4.033469   4.100104   5.600320   4.621245
    38  H    7.303687   5.252731   5.945264   6.841385   6.753942
    39  H    6.251446   5.871737   6.014487   7.561336   6.326130
    40  Cu   3.444387   2.774853   2.046356   3.792382   2.579665
    41  Cl   4.756489   4.932434   3.254849   5.355200   3.175172
    42  O    5.245696   3.537589   2.973928   4.085959   3.763870
    43  O    2.569212   3.590601   3.170540   4.677148   3.134648
    44  H    3.163613   4.471908   3.665530   5.367158   3.423852
    45  H    2.965714   3.856005   3.945021   5.208636   3.995517
    46  H    5.866716   3.823977   3.771789   4.648779   4.623745
    47  H    5.833666   4.413417   3.444710   4.741563   4.065227
                   16         17         18         19         20
    16  H    0.000000
    17  O    3.152828   0.000000
    18  O    3.924920   2.202306   0.000000
    19  H    4.594814   2.289482   0.961384   0.000000
    20  C    6.709320   4.769398   6.726598   6.306807   0.000000
    21  C    7.359499   5.953670   7.989529   7.640446   1.548369
    22  C    7.552588   6.391039   8.280438   7.909974   2.544437
    23  H    8.058864   6.605236   8.331884   7.852470   2.762787
    24  H    8.320314   7.388789   9.308345   8.966802   3.468027
    25  H    6.726096   5.879794   7.726607   7.434526   2.900484
    26  C    7.011282   6.130193   8.293894   8.110549   2.560727
    27  H    8.389346   6.808169   8.809122   8.397633   2.101947
    28  H    7.795697   7.145584   9.301118   9.128478   3.485794
    29  H    7.228980   6.229662   8.416632   8.255864   2.826010
    30  H    6.049836   5.527620   7.688241   7.602583   2.877026
    31  N    7.093465   4.987967   6.953205   6.568885   1.488945
    32  H    8.036265   5.999797   7.952594   7.548006   2.078132
    33  H    7.226298   4.768454   6.549742   6.092719   2.098824
    34  C    5.235825   3.420683   5.440169   5.129900   1.511986
    35  H    7.318373   5.100353   6.840264   6.285396   1.084162
    36  O    5.059088   3.391608   5.129426   4.772052   2.417605
    37  O    4.486249   2.863464   5.042952   4.910838   2.366264
    38  H    5.945818   4.208467   5.771932   5.302183   2.445529
    39  H    6.548226   4.720000   6.783727   6.533306   2.080315
    40  Cu   2.507319   2.036952   4.031105   4.297622   4.416967
    41  Cl   3.401240   4.319783   6.215830   6.561225   5.150068
    42  O    2.546570   3.036543   4.458757   4.648585   4.913698
    43  O    4.070349   3.065315   4.712620   4.990027   5.132892
    44  H    4.499359   3.933301   5.632022   5.931413   5.375487
    45  H    4.861790   3.264745   4.818716   4.957846   4.986884
    46  H    3.408101   3.200282   4.569357   4.571200   4.514970
    47  H    2.892064   3.914831   5.376383   5.599164   5.192248
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.524618   0.000000
    23  H    2.177120   1.085927   0.000000
    24  H    2.134704   1.083584   1.747081   0.000000
    25  H    2.185498   1.085329   1.768513   1.743304   0.000000
    26  C    1.527355   2.530142   3.483341   2.757477   2.796182
    27  H    1.088020   2.112695   2.466613   2.405870   3.043187
    28  H    2.141301   2.736507   3.735543   2.518888   3.078182
    29  H    2.190150   3.488391   4.336770   3.736810   3.822353
    30  H    2.184307   2.823507   3.825305   3.162829   2.654928
    31  N    2.488812   3.845750   4.120575   4.609139   4.272557
    32  H    2.570644   4.006847   4.266850   4.591825   4.638300
    33  H    3.372820   4.599156   4.700200   5.439282   4.991081
    34  C    2.551315   3.114202   3.434200   4.117035   2.910089
    35  H    2.177461   2.764008   2.539068   3.717175   3.233299
    36  O    3.222786   3.168195   3.272806   4.205774   2.683415
    37  O    3.293015   4.063259   4.546753   4.964759   3.776284
    38  H    3.118175   2.776459   2.596039   3.824910   2.435759
    39  H    2.856862   4.254206   4.727777   4.965784   4.518636
    40  Cu   5.193397   5.722751   6.258185   6.558640   5.135872
    41  Cl   5.308618   5.855689   6.696583   6.381764   5.252942
    42  O    5.390691   5.260562   5.694061   6.039182   4.353024
    43  O    6.064398   7.042024   7.580150   7.850484   6.737926
    44  H    6.115748   7.170745   7.812318   7.882369   6.901254
    45  H    6.056142   7.137791   7.589854   7.979897   6.957962
    46  H    5.013826   4.716124   5.011651   5.545190   3.810122
    47  H    5.400223   5.170902   5.726445   5.811277   4.192101
                   26         27         28         29         30
    26  C    0.000000
    27  H    2.140663   0.000000
    28  H    1.083891   2.457494   0.000000
    29  H    1.086401   2.497388   1.740199   0.000000
    30  H    1.087504   3.063137   1.753457   1.762016   0.000000
    31  N    2.982036   2.643535   3.937538   2.663515   3.428954
    32  H    3.050540   2.312444   3.818705   2.598286   3.765145
    33  H    3.982212   3.474686   4.948861   3.650713   4.348468
    34  C    3.070678   3.432489   4.071507   3.419382   2.813805
    35  H    3.493632   2.420653   4.296883   3.806837   3.867665
    36  O    3.916533   4.136276   4.773457   4.495503   3.535183
    37  O    3.299230   4.163860   4.347164   3.384915   2.838391
    38  H    4.118183   3.903636   4.869096   4.790302   3.923779
    39  H    2.824139   3.191783   3.827446   2.292726   3.083504
    40  Cu   4.893208   6.144970   5.822789   4.968713   4.096757
    41  Cl   4.390324   6.249301   5.035663   4.422201   3.427963
    42  O    5.328476   6.459313   6.058378   5.852312   4.414526
    43  O    5.629804   6.773232   6.603512   5.238708   5.110171
    44  H    5.462520   6.788040   6.359126   4.963032   4.955544
    45  H    5.769016   6.651206   6.781003   5.289652   5.411768
    46  H    5.204581   6.057570   5.928101   5.829225   4.402409
    47  H    5.161340   6.487783   5.756640   5.757062   4.169081
                   31         32         33         34         35
    31  N    0.000000
    32  H    1.013791   0.000000
    33  H    1.015591   1.630932   0.000000
    34  C    2.404552   3.291633   2.767041   0.000000
    35  H    2.086662   2.511588   2.307554   2.133660   0.000000
    36  O    3.586647   4.420529   3.833825   1.301003   2.605005
    37  O    2.633420   3.576337   2.946018   1.207046   3.156651
    38  H    3.794458   4.497702   4.034147   1.899664   2.289588
    39  H    1.015689   1.644716   1.634664   2.493411   2.924863
    40  Cu   4.618597   5.554081   4.785701   3.051429   5.129619
    41  Cl   5.302500   6.001805   5.819263   4.121196   6.113157
    42  O    5.743377   6.644034   6.033122   3.466867   5.421016
    43  O    4.614291   5.425432   4.557645   4.216120   5.874746
    44  H    4.761628   5.459402   4.845532   4.594837   6.224618
    45  H    4.267206   5.043415   4.040964   4.257216   5.637042
    46  H    5.521465   6.405072   5.790762   3.132975   4.871303
    47  H    6.070037   6.897846   6.495135   3.857242   5.786557
                   36         37         38         39         40
    36  O    0.000000
    37  O    2.184305   0.000000
    38  H    0.958168   2.996523   0.000000
    39  H    3.788393   2.255220   4.210982   0.000000
    40  Cu   3.368664   2.074173   4.326433   4.045306   0.000000
    41  Cl   4.624904   3.190952   5.492380   4.515569   2.283819
    42  O    2.914476   3.238926   3.687503   5.456955   2.357655
    43  O    5.008411   3.053752   5.891643   3.828492   2.316343
    44  H    5.497168   3.404975   6.371730   3.852737   2.796800
    45  H    5.138988   3.203108   5.947965   3.557696   2.969438
    46  H    2.276791   3.243136   2.915608   5.404170   2.917696
    47  H    3.375431   3.643583   4.077282   5.735828   2.850443
                   41         42         43         44         45
    41  Cl   0.000000
    42  O    3.337158   0.000000
    43  O    3.298709   4.671104   0.000000
    44  H    3.053048   5.110751   0.954555   0.000000
    45  H    4.114570   5.270380   0.954075   1.527748   0.000000
    46  H    4.043999   0.954952   5.171598   5.665858   5.643671
    47  H    3.115784   0.954510   5.125227   5.412930   5.796792
                   46         47
    46  H    0.000000
    47  H    1.524563   0.000000
 Stoichiometry    C10H27ClCuN2O6(2+,2)
 Framework group  C1[X(C10H27ClCuN2O6)]
 Deg. of freedom   135
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.94D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.801917   -1.260029    1.130052
      2          6           0       -4.092091   -0.008048    0.628281
      3          1           0       -4.114603   -2.002930    1.517476
      4          1           0       -5.395734   -1.721326    0.346025
      5          1           0       -5.472415   -0.983217    1.936665
      6          6           0       -5.121948    1.067449    0.286854
      7          1           0       -5.806616    0.709644   -0.477458
      8          1           0       -4.680448    1.992464   -0.070078
      9          1           0       -5.701968    1.309303    1.170843
     10          6           0       -3.184291   -0.253775   -0.601362
     11          1           0       -3.442017    0.358877    1.418805
     12          6           0       -2.285062   -1.455280   -0.445654
     13          7           0       -2.295375    0.899866   -0.821665
     14          1           0       -3.811341   -0.433049   -1.468800
     15          1           0       -2.671262    1.731183   -0.396660
     16          1           0       -2.203876    1.095070   -1.806728
     17          8           0       -1.108590   -1.354403   -0.151206
     18          8           0       -2.849670   -2.602949   -0.661035
     19          1           0       -2.221489   -3.318917   -0.530510
     20          6           0        3.574648   -1.178403    0.733932
     21          6           0        4.723556   -0.241104    0.287920
     22          6           0        5.146970   -0.510437   -1.151747
     23          1           0        5.390389   -1.556246   -1.313825
     24          1           0        6.040505    0.064591   -1.364095
     25          1           0        4.394970   -0.205421   -1.872441
     26          6           0        4.406986    1.234216    0.524627
     27          1           0        5.563317   -0.523462    0.919476
     28          1           0        5.275883    1.827604    0.264381
     29          1           0        4.180923    1.453951    1.564280
     30          1           0        3.575776    1.579371   -0.085801
     31          7           0        3.284695   -0.977386    2.180472
     32          1           0        4.143467   -0.877806    2.709968
     33          1           0        2.774994   -1.756408    2.586371
     34          6           0        2.280858   -0.917416   -0.003695
     35          1           0        3.861595   -2.215690    0.603150
     36          8           0        2.122019   -1.451918   -1.179147
     37          8           0        1.436056   -0.199631    0.473858
     38          1           0        2.840970   -2.030035   -1.437946
     39          1           0        2.722954   -0.143612    2.325012
     40         29           0       -0.389083    0.551196   -0.164358
     41         17           0        0.344233    2.712802   -0.238763
     42          8           0        0.101287    0.222478   -2.446905
     43          8           0       -0.987785    0.761544    2.063365
     44          1           0       -0.707871    1.607540    2.405584
     45          1           0       -0.799976    0.120788    2.744848
     46          1           0        0.680281   -0.504884   -2.665180
     47          1           0        0.496995    0.998914   -2.836331
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4783628      0.1499609      0.1399794
 Leave Link  202 at Wed Apr 14 15:08:00 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   699 symmetry adapted cartesian basis functions of A   symmetry.
 There are   673 symmetry adapted basis functions of A   symmetry.
   673 basis functions,  1038 primitive gaussians,   699 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2627.3428069350 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   47 NActive=   47 NUniq=   47 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   47.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      47
 GePol: Total number of spheres                      =      47
 GePol: Number of exposed spheres                    =      47 (100.00%)
 GePol: Number of points                             =    3164
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.32D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     234
 GePol: Fraction of low-weight points (<1% of avg)   =       7.40%
 GePol: Cavity surface area                          =    416.059 Ang**2
 GePol: Cavity volume                                =    461.287 Ang**3
 Leave Link  301 at Wed Apr 14 15:08:00 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   673 RedAO= T EigKep=  1.85D-06  NBF=   673
 NBsUse=   673 1.00D-06 EigRej= -1.00D+00 NBFU=   673
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   668   669   670   671   671 MxSgAt=    47 MxSgA2=    47.
 Leave Link  302 at Wed Apr 14 15:08:05 2021, MaxMem=  4294967296 cpu:        65.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr 14 15:08:05 2021, MaxMem=  4294967296 cpu:         3.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-27045.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999939    0.009331   -0.000271    0.005947 Ang=   1.27 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3059.11917600187    
 Leave Link  401 at Wed Apr 14 15:08:19 2021, MaxMem=  4294967296 cpu:       199.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1500776 IEndB=     1500776 NGot=  4294967296 MDV=  4293972461
 LenX=  4293972461 LenY=  4293483161
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    30032688.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.22D-15 for   3145.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.91D-15 for   2654    495.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.77D-15 for   3145.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.25D-10 for   2143   2068.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.11D-15 for    139.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.79D-15 for   2791   1118.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for     16.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.29D-16 for   3144    593.
 E= -3058.24871546335    
 DIIS: error= 6.17D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3058.24871546335     IErMin= 1 ErrMin= 6.17D-03
 ErrMax= 6.17D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-01 BMatP= 3.53D-01
 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.17D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.454 Goal=   None    Shift=    0.000
 Gap=     0.453 Goal=   None    Shift=    0.000
 GapD=    0.453 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.41D-03 MaxDP=5.26D-01              OVMax= 6.34D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.30D-03    CP:  1.03D+00
 E= -3058.37927955349     Delta-E=       -0.130564090141 Rises=F Damp=F
 DIIS: error= 1.59D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3058.37927955349     IErMin= 2 ErrMin= 1.59D-03
 ErrMax= 1.59D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-02 BMatP= 3.53D-01
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02
 Coeff-Com: -0.789D-01 0.108D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.776D-01 0.108D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.86D-04 MaxDP=3.60D-01 DE=-1.31D-01 OVMax= 1.30D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.51D-04    CP:  1.02D+00  1.07D+00
 E= -3058.38274001006     Delta-E=       -0.003460456573 Rises=F Damp=F
 DIIS: error= 1.04D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3058.38274001006     IErMin= 3 ErrMin= 1.04D-03
 ErrMax= 1.04D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-03 BMatP= 1.16D-02
 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.04D-02
 Coeff-Com: -0.590D-01 0.500D+00 0.559D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.584D-01 0.495D+00 0.563D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.56D-04 MaxDP=7.10D-02 DE=-3.46D-03 OVMax= 5.10D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.67D-04    CP:  1.01D+00  1.06D+00  9.12D-01
 E= -3058.38399179823     Delta-E=       -0.001251788172 Rises=F Damp=F
 DIIS: error= 2.64D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3058.38399179823     IErMin= 4 ErrMin= 2.64D-04
 ErrMax= 2.64D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-04 BMatP= 7.03D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.64D-03
 Coeff-Com: -0.503D-02-0.272D-02 0.121D+00 0.887D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.502D-02-0.271D-02 0.120D+00 0.887D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.62D-05 MaxDP=2.90D-02 DE=-1.25D-03 OVMax= 3.12D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.69D-05    CP:  1.01D+00  1.06D+00  9.56D-01  9.97D-01
 E= -3058.38406992398     Delta-E=       -0.000078125743 Rises=F Damp=F
 DIIS: error= 1.95D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3058.38406992398     IErMin= 5 ErrMin= 1.95D-04
 ErrMax= 1.95D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-05 BMatP= 2.36D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03
 Coeff-Com:  0.221D-02-0.420D-01 0.130D-01 0.434D+00 0.593D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.221D-02-0.419D-01 0.129D-01 0.433D+00 0.593D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.74D-05 MaxDP=7.48D-03 DE=-7.81D-05 OVMax= 2.03D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.69D-05    CP:  1.01D+00  1.06D+00  9.66D-01  1.01D+00  8.58D-01
 E= -3058.38410310581     Delta-E=       -0.000033181833 Rises=F Damp=F
 DIIS: error= 2.07D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3058.38410310581     IErMin= 5 ErrMin= 1.95D-04
 ErrMax= 2.07D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 8.21D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03
 Coeff-Com:  0.120D-02-0.115D-01-0.102D-01 0.933D-02 0.153D+00 0.859D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.120D-02-0.115D-01-0.102D-01 0.931D-02 0.152D+00 0.859D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.47D-06 MaxDP=1.76D-03 DE=-3.32D-05 OVMax= 2.59D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.18D-06    CP:  1.01D+00  1.06D+00  9.66D-01  1.02D+00  9.12D-01
                    CP:  1.14D+00
 E= -3058.38412946148     Delta-E=       -0.000026355669 Rises=F Damp=F
 DIIS: error= 1.84D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3058.38412946148     IErMin= 7 ErrMin= 1.84D-04
 ErrMax= 1.84D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-05 BMatP= 2.06D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.84D-03
 Coeff-Com: -0.903D-03 0.205D-01-0.972D-02-0.241D+00-0.299D+00 0.220D+00
 Coeff-Com:  0.131D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.901D-03 0.204D-01-0.970D-02-0.241D+00-0.298D+00 0.220D+00
 Coeff:      0.131D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.48D-05 MaxDP=4.35D-03 DE=-2.64D-05 OVMax= 4.79D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.60D-06    CP:  1.01D+00  1.06D+00  9.66D-01  1.01D+00  1.01D+00
                    CP:  1.43D+00  1.72D+00
 E= -3058.38417136044     Delta-E=       -0.000041898964 Rises=F Damp=F
 DIIS: error= 1.58D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3058.38417136044     IErMin= 8 ErrMin= 1.58D-04
 ErrMax= 1.58D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 1.60D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03
 Coeff-Com: -0.170D-02 0.207D-01 0.760D-02-0.803D-01-0.267D+00-0.981D+00
 Coeff-Com:  0.324D+00 0.198D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.170D-02 0.206D-01 0.759D-02-0.802D-01-0.266D+00-0.980D+00
 Coeff:      0.324D+00 0.198D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.33D-05 MaxDP=4.12D-03 DE=-4.19D-05 OVMax= 1.03D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.88D-06    CP:  1.01D+00  1.06D+00  9.67D-01  1.01D+00  1.07D+00
                    CP:  1.88D+00  3.00D+00  2.86D+00
 E= -3058.38423652517     Delta-E=       -0.000065164725 Rises=F Damp=F
 DIIS: error= 9.52D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3058.38423652517     IErMin= 9 ErrMin= 9.52D-05
 ErrMax= 9.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-06 BMatP= 1.13D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.311D-03-0.387D-02 0.111D-01 0.135D+00 0.819D-01-0.680D+00
 Coeff-Com: -0.840D+00 0.972D+00 0.132D+01
 Coeff:     -0.311D-03-0.387D-02 0.111D-01 0.135D+00 0.819D-01-0.680D+00
 Coeff:     -0.840D+00 0.972D+00 0.132D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.38D-05 MaxDP=4.19D-03 DE=-6.52D-05 OVMax= 1.05D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.92D-05    CP:  1.01D+00  1.06D+00  9.63D-01  1.00D+00  1.09D+00
                    CP:  2.18D+00  3.00D+00  3.00D+00  2.25D+00
 E= -3058.38427104947     Delta-E=       -0.000034524303 Rises=F Damp=F
 DIIS: error= 3.25D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3058.38427104947     IErMin=10 ErrMin= 3.25D-05
 ErrMax= 3.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-06 BMatP= 5.26D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.480D-03-0.103D-01 0.391D-02 0.108D+00 0.144D+00-0.590D-01
 Coeff-Com: -0.573D+00-0.126D+00 0.693D+00 0.819D+00
 Coeff:      0.480D-03-0.103D-01 0.391D-02 0.108D+00 0.144D+00-0.590D-01
 Coeff:     -0.573D+00-0.126D+00 0.693D+00 0.819D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.00D-05 MaxDP=1.70D-03 DE=-3.45D-05 OVMax= 4.23D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.27D-06    CP:  1.01D+00  1.06D+00  9.64D-01  1.01D+00  1.10D+00
                    CP:  2.26D+00  3.00D+00  3.00D+00  2.90D+00  1.38D+00
 E= -3058.38427604593     Delta-E=       -0.000004996463 Rises=F Damp=F
 DIIS: error= 1.52D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3058.38427604593     IErMin=11 ErrMin= 1.52D-05
 ErrMax= 1.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-07 BMatP= 1.74D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.312D-03-0.442D-02-0.154D-03 0.242D-01 0.543D-01 0.124D+00
 Coeff-Com: -0.113D+00-0.292D+00 0.741D-01 0.480D+00 0.653D+00
 Coeff:      0.312D-03-0.442D-02-0.154D-03 0.242D-01 0.543D-01 0.124D+00
 Coeff:     -0.113D+00-0.292D+00 0.741D-01 0.480D+00 0.653D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.36D-06 MaxDP=5.93D-04 DE=-5.00D-06 OVMax= 1.08D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.64D-06    CP:  1.01D+00  1.06D+00  9.64D-01  1.01D+00  1.10D+00
                    CP:  2.26D+00  3.00D+00  3.00D+00  3.00D+00  1.48D+00
                    CP:  1.19D+00
 E= -3058.38427659746     Delta-E=       -0.000000551527 Rises=F Damp=F
 DIIS: error= 1.14D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3058.38427659746     IErMin=12 ErrMin= 1.14D-05
 ErrMax= 1.14D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 6.61D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.932D-04 0.210D-02-0.851D-03-0.232D-01-0.304D-01 0.249D-01
 Coeff-Com:  0.120D+00 0.155D-01-0.192D+00-0.127D+00 0.102D+00 0.111D+01
 Coeff:     -0.932D-04 0.210D-02-0.851D-03-0.232D-01-0.304D-01 0.249D-01
 Coeff:      0.120D+00 0.155D-01-0.192D+00-0.127D+00 0.102D+00 0.111D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.11D-06 MaxDP=5.53D-04 DE=-5.52D-07 OVMax= 6.49D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.82D-07    CP:  1.01D+00  1.06D+00  9.63D-01  1.01D+00  1.10D+00
                    CP:  2.27D+00  3.00D+00  3.00D+00  3.00D+00  1.54D+00
                    CP:  1.27D+00  1.72D+00
 E= -3058.38427682550     Delta-E=       -0.000000228039 Rises=F Damp=F
 DIIS: error= 1.03D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3058.38427682550     IErMin=13 ErrMin= 1.03D-05
 ErrMax= 1.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-08 BMatP= 1.12D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.265D-04 0.325D-03-0.505D-04-0.405D-03-0.377D-02-0.174D-01
 Coeff-Com: -0.555D-02 0.437D-01-0.177D-02-0.431D-01-0.927D-01 0.136D+00
 Coeff-Com:  0.984D+00
 Coeff:     -0.265D-04 0.325D-03-0.505D-04-0.405D-03-0.377D-02-0.174D-01
 Coeff:     -0.555D-02 0.437D-01-0.177D-02-0.431D-01-0.927D-01 0.136D+00
 Coeff:      0.984D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.98D-07 MaxDP=6.36D-05 DE=-2.28D-07 OVMax= 1.87D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.26D-07    CP:  1.01D+00  1.06D+00  9.63D-01  1.01D+00  1.10D+00
                    CP:  2.27D+00  3.00D+00  3.00D+00  3.00D+00  1.55D+00
                    CP:  1.28D+00  1.94D+00  9.35D-01
 E= -3058.38427691804     Delta-E=       -0.000000092545 Rises=F Damp=F
 DIIS: error= 9.56D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3058.38427691804     IErMin=14 ErrMin= 9.56D-06
 ErrMax= 9.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-08 BMatP= 5.68D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.427D-04-0.896D-03 0.310D-03 0.919D-02 0.126D-01-0.667D-02
 Coeff-Com: -0.457D-01-0.120D-01 0.778D-01 0.474D-01-0.260D-01-0.526D+00
 Coeff-Com: -0.165D+00 0.164D+01
 Coeff:      0.427D-04-0.896D-03 0.310D-03 0.919D-02 0.126D-01-0.667D-02
 Coeff:     -0.457D-01-0.120D-01 0.778D-01 0.474D-01-0.260D-01-0.526D+00
 Coeff:     -0.165D+00 0.164D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.03D-06 MaxDP=2.68D-04 DE=-9.25D-08 OVMax= 2.65D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.43D-07    CP:  1.01D+00  1.06D+00  9.63D-01  1.01D+00  1.10D+00
                    CP:  2.26D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.26D+00  2.12D+00  1.32D+00  1.92D+00
 E= -3058.38427705760     Delta-E=       -0.000000139558 Rises=F Damp=F
 DIIS: error= 7.66D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3058.38427705760     IErMin=15 ErrMin= 7.66D-06
 ErrMax= 7.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-08 BMatP= 4.24D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.307D-04-0.413D-03 0.168D-03 0.845D-03 0.470D-02 0.193D-01
 Coeff-Com:  0.642D-02-0.521D-01 0.158D-01 0.506D-01 0.761D-01-0.386D+00
 Coeff-Com: -0.123D+01 0.896D+00 0.160D+01
 Coeff:      0.307D-04-0.413D-03 0.168D-03 0.845D-03 0.470D-02 0.193D-01
 Coeff:      0.642D-02-0.521D-01 0.158D-01 0.506D-01 0.761D-01-0.386D+00
 Coeff:     -0.123D+01 0.896D+00 0.160D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.39D-06 MaxDP=1.56D-04 DE=-1.40D-07 OVMax= 4.83D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.64D-07    CP:  1.01D+00  1.06D+00  9.63D-01  1.01D+00  1.10D+00
                    CP:  2.26D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.31D+00  2.43D+00  1.90D+00  3.00D+00  2.09D+00
 E= -3058.38427723123     Delta-E=       -0.000000173628 Rises=F Damp=F
 DIIS: error= 4.36D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3058.38427723123     IErMin=16 ErrMin= 4.36D-06
 ErrMax= 4.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-08 BMatP= 3.07D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.146D-04 0.427D-03-0.125D-03-0.594D-02-0.642D-02 0.144D-01
 Coeff-Com:  0.331D-01-0.172D-01-0.473D-01-0.198D-02 0.533D-01 0.217D+00
 Coeff-Com: -0.486D+00-0.812D+00 0.753D+00 0.130D+01
 Coeff:     -0.146D-04 0.427D-03-0.125D-03-0.594D-02-0.642D-02 0.144D-01
 Coeff:      0.331D-01-0.172D-01-0.473D-01-0.198D-02 0.533D-01 0.217D+00
 Coeff:     -0.486D+00-0.812D+00 0.753D+00 0.130D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.31D-06 MaxDP=1.45D-04 DE=-1.74D-07 OVMax= 4.53D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.93D-07    CP:  1.01D+00  1.06D+00  9.63D-01  1.01D+00  1.10D+00
                    CP:  2.26D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.33D+00  2.68D+00  2.35D+00  3.00D+00  3.00D+00
                    CP:  2.48D+00
 E= -3058.38427731555     Delta-E=       -0.000000084317 Rises=F Damp=F
 DIIS: error= 1.91D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3058.38427731555     IErMin=17 ErrMin= 1.91D-06
 ErrMax= 1.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-09 BMatP= 1.35D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-04 0.253D-03-0.144D-03-0.252D-02-0.345D-02 0.156D-02
 Coeff-Com:  0.109D-01 0.416D-02-0.216D-01-0.200D-01 0.265D-01 0.211D+00
 Coeff-Com:  0.174D+00-0.667D+00-0.160D+00 0.580D+00 0.867D+00
 Coeff:     -0.111D-04 0.253D-03-0.144D-03-0.252D-02-0.345D-02 0.156D-02
 Coeff:      0.109D-01 0.416D-02-0.216D-01-0.200D-01 0.265D-01 0.211D+00
 Coeff:      0.174D+00-0.667D+00-0.160D+00 0.580D+00 0.867D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.65D-07 MaxDP=5.36D-05 DE=-8.43D-08 OVMax= 1.48D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.77D-07    CP:  1.01D+00  1.06D+00  9.63D-01  1.01D+00  1.11D+00
                    CP:  2.27D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.34D+00  2.70D+00  2.56D+00  3.00D+00  3.00D+00
                    CP:  2.94D+00  1.32D+00
 E= -3058.38427732835     Delta-E=       -0.000000012808 Rises=F Damp=F
 DIIS: error= 1.52D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3058.38427732835     IErMin=18 ErrMin= 1.52D-06
 ErrMax= 1.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-09 BMatP= 5.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.720D-06 0.595D-05-0.578D-04 0.203D-03 0.512D-04-0.254D-02
 Coeff-Com: -0.171D-02 0.406D-02 0.409D-02-0.159D-01 0.126D-01 0.109D-01
 Coeff-Com:  0.213D+00 0.194D-02-0.280D+00-0.220D+00 0.264D+00 0.101D+01
 Coeff:     -0.720D-06 0.595D-05-0.578D-04 0.203D-03 0.512D-04-0.254D-02
 Coeff:     -0.171D-02 0.406D-02 0.409D-02-0.159D-01 0.126D-01 0.109D-01
 Coeff:      0.213D+00 0.194D-02-0.280D+00-0.220D+00 0.264D+00 0.101D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.33D-07 MaxDP=1.10D-04 DE=-1.28D-08 OVMax= 5.26D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.78D-07    CP:  1.01D+00  1.06D+00  9.63D-01  1.01D+00  1.11D+00
                    CP:  2.27D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.37D+00  2.68D+00  2.65D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.45D+00  1.32D+00
 E= -3058.38427733210     Delta-E=       -0.000000003747 Rises=F Damp=F
 DIIS: error= 1.26D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3058.38427733210     IErMin=19 ErrMin= 1.26D-06
 ErrMax= 1.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-10 BMatP= 1.99D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.257D-05-0.715D-04 0.447D-04 0.839D-03 0.104D-02-0.136D-02
 Coeff-Com: -0.397D-02 0.101D-03 0.824D-02 0.346D-02-0.106D-01-0.669D-01
 Coeff-Com: -0.702D-02 0.220D+00-0.176D-01-0.226D+00-0.223D+00 0.230D+00
 Coeff-Com:  0.109D+01
 Coeff:      0.257D-05-0.715D-04 0.447D-04 0.839D-03 0.104D-02-0.136D-02
 Coeff:     -0.397D-02 0.101D-03 0.824D-02 0.346D-02-0.106D-01-0.669D-01
 Coeff:     -0.702D-02 0.220D+00-0.176D-01-0.226D+00-0.223D+00 0.230D+00
 Coeff:      0.109D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.68D-07 MaxDP=4.29D-05 DE=-3.75D-09 OVMax= 3.40D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.78D-08    CP:  1.01D+00  1.06D+00  9.63D-01  1.01D+00  1.11D+00
                    CP:  2.27D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.38D+00  2.71D+00  2.69D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.55D+00  1.55D+00  1.35D+00
 E= -3058.38427733438     Delta-E=       -0.000000002275 Rises=F Damp=F
 DIIS: error= 1.11D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38427733438     IErMin=20 ErrMin= 1.11D-06
 ErrMax= 1.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-10 BMatP= 8.06D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.181D-05-0.411D-04 0.443D-04 0.409D-03 0.501D-03 0.136D-03
 Coeff-Com: -0.208D-02-0.469D-03 0.165D-02 0.904D-02-0.127D-01-0.201D-01
 Coeff-Com: -0.726D-01 0.535D-01 0.805D-01 0.361D-01-0.122D+00-0.291D+00
 Coeff-Com:  0.143D+00 0.120D+01
 Coeff:      0.181D-05-0.411D-04 0.443D-04 0.409D-03 0.501D-03 0.136D-03
 Coeff:     -0.208D-02-0.469D-03 0.165D-02 0.904D-02-0.127D-01-0.201D-01
 Coeff:     -0.726D-01 0.535D-01 0.805D-01 0.361D-01-0.122D+00-0.291D+00
 Coeff:      0.143D+00 0.120D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.16D-07 MaxDP=2.07D-05 DE=-2.27D-09 OVMax= 2.70D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3058.38427733582     Delta-E=       -0.000000001443 Rises=F Damp=F
 DIIS: error= 9.70D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38427733582     IErMin=20 ErrMin= 9.70D-07
 ErrMax= 9.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-10 BMatP= 5.84D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.327D-04-0.415D-04-0.513D-03-0.635D-03 0.125D-02 0.219D-02
 Coeff-Com: -0.134D-03-0.602D-02-0.226D-02 0.950D-02 0.530D-01 0.918D-02
 Coeff-Com: -0.170D+00 0.464D-02 0.176D+00 0.188D+00-0.183D+00-0.104D+01
 Coeff-Com: -0.776D-01 0.203D+01
 Coeff:      0.327D-04-0.415D-04-0.513D-03-0.635D-03 0.125D-02 0.219D-02
 Coeff:     -0.134D-03-0.602D-02-0.226D-02 0.950D-02 0.530D-01 0.918D-02
 Coeff:     -0.170D+00 0.464D-02 0.176D+00 0.188D+00-0.183D+00-0.104D+01
 Coeff:     -0.776D-01 0.203D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.60D-07 MaxDP=6.12D-05 DE=-1.44D-09 OVMax= 5.41D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.07D-07    CP:  1.00D+00
 E= -3058.38427733856     Delta-E=       -0.000000002744 Rises=F Damp=F
 DIIS: error= 7.35D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38427733856     IErMin=20 ErrMin= 7.35D-07
 ErrMax= 7.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-10 BMatP= 4.27D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.320D-04-0.249D-04-0.729D-05-0.382D-04 0.236D-03-0.172D-03
 Coeff-Com:  0.908D-04-0.637D-02 0.127D-01 0.163D-01 0.614D-01-0.532D-01
 Coeff-Com: -0.697D-01-0.156D-01 0.120D+00 0.216D+00-0.295D+00-0.101D+01
 Coeff-Com:  0.402D+00 0.163D+01
 Coeff:     -0.320D-04-0.249D-04-0.729D-05-0.382D-04 0.236D-03-0.172D-03
 Coeff:      0.908D-04-0.637D-02 0.127D-01 0.163D-01 0.614D-01-0.532D-01
 Coeff:     -0.697D-01-0.156D-01 0.120D+00 0.216D+00-0.295D+00-0.101D+01
 Coeff:      0.402D+00 0.163D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.46D-07 MaxDP=4.99D-05 DE=-2.74D-09 OVMax= 6.08D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.43D-08    CP:  1.00D+00  2.02D+00
 E= -3058.38427734050     Delta-E=       -0.000000001935 Rises=F Damp=F
 DIIS: error= 4.64D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38427734050     IErMin=20 ErrMin= 4.64D-07
 ErrMax= 4.64D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-10 BMatP= 2.64D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.530D-05 0.273D-04-0.334D-03 0.635D-04-0.136D-03 0.207D-02
 Coeff-Com: -0.364D-03-0.461D-02-0.227D-01 0.620D-02 0.815D-01-0.165D-01
 Coeff-Com: -0.941D-01-0.934D-01 0.135D+00 0.635D+00-0.109D+00-0.138D+01
 Coeff-Com:  0.364D+00 0.149D+01
 Coeff:     -0.530D-05 0.273D-04-0.334D-03 0.635D-04-0.136D-03 0.207D-02
 Coeff:     -0.364D-03-0.461D-02-0.227D-01 0.620D-02 0.815D-01-0.165D-01
 Coeff:     -0.941D-01-0.934D-01 0.135D+00 0.635D+00-0.109D+00-0.138D+01
 Coeff:      0.364D+00 0.149D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.92D-07 MaxDP=2.42D-05 DE=-1.94D-09 OVMax= 5.37D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.96D-08    CP:  1.00D+00  2.82D+00  2.16D+00
 E= -3058.38427734174     Delta-E=       -0.000000001239 Rises=F Damp=F
 DIIS: error= 2.36D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38427734174     IErMin=20 ErrMin= 2.36D-07
 ErrMax= 2.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-11 BMatP= 1.41D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.142D-04-0.482D-04-0.147D-03 0.230D-03 0.398D-03 0.282D-02
 Coeff-Com: -0.781D-02-0.133D-01-0.271D-01 0.455D-01 0.284D-01-0.121D-01
 Coeff-Com: -0.853D-01-0.855D-01 0.329D+00 0.559D+00-0.593D+00-0.865D+00
 Coeff-Com:  0.374D+00 0.135D+01
 Coeff:      0.142D-04-0.482D-04-0.147D-03 0.230D-03 0.398D-03 0.282D-02
 Coeff:     -0.781D-02-0.133D-01-0.271D-01 0.455D-01 0.284D-01-0.121D-01
 Coeff:     -0.853D-01-0.855D-01 0.329D+00 0.559D+00-0.593D+00-0.865D+00
 Coeff:      0.374D+00 0.135D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.31D-07 MaxDP=1.88D-05 DE=-1.24D-09 OVMax= 3.74D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  7.74D-08    CP:  1.00D+00  3.00D+00  2.95D+00  1.64D+00
 E= -3058.38427734194     Delta-E=       -0.000000000206 Rises=F Damp=F
 DIIS: error= 8.05D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38427734194     IErMin=20 ErrMin= 8.05D-08
 ErrMax= 8.05D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 5.52D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.323D-03 0.123D-03-0.369D-03-0.820D-03 0.128D-02 0.532D-03
 Coeff-Com:  0.362D-02-0.197D-01-0.161D-01 0.247D-01 0.364D-01 0.345D-02
 Coeff-Com: -0.881D-01-0.138D+00 0.208D+00 0.328D+00-0.340D+00-0.439D+00
 Coeff-Com:  0.290D+00 0.115D+01
 Coeff:      0.323D-03 0.123D-03-0.369D-03-0.820D-03 0.128D-02 0.532D-03
 Coeff:      0.362D-02-0.197D-01-0.161D-01 0.247D-01 0.364D-01 0.345D-02
 Coeff:     -0.881D-01-0.138D+00 0.208D+00 0.328D+00-0.340D+00-0.439D+00
 Coeff:      0.290D+00 0.115D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.13D-08 MaxDP=1.92D-05 DE=-2.06D-10 OVMax= 1.50D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.24D-08    CP:  1.00D+00  3.00D+00  3.00D+00  1.95D+00  1.60D+00
 E= -3058.38427734208     Delta-E=       -0.000000000136 Rises=F Damp=F
 DIIS: error= 4.49D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38427734208     IErMin=20 ErrMin= 4.49D-08
 ErrMax= 4.49D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-12 BMatP= 1.32D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.354D-04 0.537D-04-0.166D-03-0.676D-03 0.183D-02 0.456D-02
 Coeff-Com:  0.676D-02-0.161D-01-0.595D-02 0.967D-02 0.230D-01 0.330D-02
 Coeff-Com: -0.100D+00-0.686D-01 0.187D+00 0.849D-01-0.164D+00-0.160D+00
 Coeff-Com:  0.234D+00 0.960D+00
 Coeff:     -0.354D-04 0.537D-04-0.166D-03-0.676D-03 0.183D-02 0.456D-02
 Coeff:      0.676D-02-0.161D-01-0.595D-02 0.967D-02 0.230D-01 0.330D-02
 Coeff:     -0.100D+00-0.686D-01 0.187D+00 0.849D-01-0.164D+00-0.160D+00
 Coeff:      0.234D+00 0.960D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.83D-08 MaxDP=5.18D-06 DE=-1.36D-10 OVMax= 2.85D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.35D-09    CP:  1.00D+00  3.00D+00  3.00D+00  2.00D+00  1.74D+00
                    CP:  1.15D+00
 E= -3058.38427734210     Delta-E=       -0.000000000022 Rises=F Damp=F
 DIIS: error= 4.25D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38427734210     IErMin=20 ErrMin= 4.25D-08
 ErrMax= 4.25D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-12 BMatP= 2.61D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.269D-04 0.783D-05-0.357D-03 0.210D-03 0.748D-03 0.455D-02
 Coeff-Com: -0.202D-02-0.479D-02-0.194D-02 0.415D-02 0.102D-01 0.130D-02
 Coeff-Com: -0.371D-01-0.199D-01 0.680D-01 0.424D-01-0.728D-01-0.153D+00
 Coeff-Com:  0.127D+00 0.103D+01
 Coeff:      0.269D-04 0.783D-05-0.357D-03 0.210D-03 0.748D-03 0.455D-02
 Coeff:     -0.202D-02-0.479D-02-0.194D-02 0.415D-02 0.102D-01 0.130D-02
 Coeff:     -0.371D-01-0.199D-01 0.680D-01 0.424D-01-0.728D-01-0.153D+00
 Coeff:      0.127D+00 0.103D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.32D-09 MaxDP=1.91D-06 DE=-2.18D-11 OVMax= 1.33D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  3.78D-09    CP:  1.00D+00  3.00D+00  3.00D+00  2.03D+00  1.75D+00
                    CP:  1.16D+00  1.17D+00
 E= -3058.38427734204     Delta-E=        0.000000000067 Rises=F Damp=F
 DIIS: error= 3.88D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3058.38427734210     IErMin=20 ErrMin= 3.88D-08
 ErrMax= 3.88D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-13 BMatP= 1.12D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.795D-04 0.134D-03-0.602D-03-0.154D-02-0.106D-02 0.569D-02
 Coeff-Com:  0.426D-03-0.483D-02-0.670D-02 0.485D-02 0.380D-01 0.490D-02
 Coeff-Com: -0.770D-01 0.131D-02 0.749D-01 0.272D-01-0.138D+00-0.289D+00
 Coeff-Com:  0.213D+00 0.115D+01
 Coeff:      0.795D-04 0.134D-03-0.602D-03-0.154D-02-0.106D-02 0.569D-02
 Coeff:      0.426D-03-0.483D-02-0.670D-02 0.485D-02 0.380D-01 0.490D-02
 Coeff:     -0.770D-01 0.131D-02 0.749D-01 0.272D-01-0.138D+00-0.289D+00
 Coeff:      0.213D+00 0.115D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.32D-09 MaxDP=6.82D-07 DE= 6.73D-11 OVMax= 1.60D-06

 Error on total polarization charges =  0.01407
 SCF Done:  E(UBHandHLYP) =  -3058.38427734     A.U. after   28 cycles
            NFock= 28  Conv=0.33D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 3.053487773551D+03 PE=-1.246769328388D+04 EE= 3.728478426049D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Apr 14 15:33:38 2021, MaxMem=  4294967296 cpu:     21181.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   673
 NBasis=   673 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    673 NOA=    97 NOB=    96 NVA=   576 NVB=   577

 **** Warning!!: The largest alpha MO coefficient is  0.18466014D+03


 **** Warning!!: The largest beta MO coefficient is  0.18479026D+03

 Leave Link  801 at Wed Apr 14 15:33:38 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    47.
 Will process     48 centers per pass.
 Leave Link 1101 at Wed Apr 14 15:33:43 2021, MaxMem=  4294967296 cpu:        61.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Apr 14 15:33:43 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    47.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966816.
 G2DrvN: will do    48 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     252
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Apr 14 15:59:12 2021, MaxMem=  4294967296 cpu:     21212.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=11111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965476 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat= 144 IRICut=     360 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  144 NMatS0=    144 NMatT0=    0 NMatD0=  144 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   144 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    141 vectors produced by pass  0 Test12= 1.11D-13 1.00D-09 XBig12= 1.58D+02 2.34D+00.
 AX will form   141 AO Fock derivatives at one time.
    141 vectors produced by pass  1 Test12= 1.11D-13 1.00D-09 XBig12= 1.06D+01 3.72D-01.
    141 vectors produced by pass  2 Test12= 1.11D-13 1.00D-09 XBig12= 2.57D-01 1.33D-01.
    141 vectors produced by pass  3 Test12= 1.11D-13 1.00D-09 XBig12= 3.62D-03 5.47D-03.
    141 vectors produced by pass  4 Test12= 1.11D-13 1.00D-09 XBig12= 4.21D-05 7.24D-04.
    141 vectors produced by pass  5 Test12= 1.11D-13 1.00D-09 XBig12= 4.14D-07 4.66D-05.
    123 vectors produced by pass  6 Test12= 1.11D-13 1.00D-09 XBig12= 3.62D-09 3.33D-06.
     38 vectors produced by pass  7 Test12= 1.11D-13 1.00D-09 XBig12= 3.88D-11 4.12D-07.
      3 vectors produced by pass  8 Test12= 1.11D-13 1.00D-09 XBig12= 3.78D-13 3.88D-08.
      3 vectors produced by pass  9 Test12= 1.11D-13 1.00D-09 XBig12= 1.36D-14 5.10D-09.
      1 vectors produced by pass 10 Test12= 1.11D-13 1.00D-09 XBig12= 9.56D-16 1.74D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.49D-14
 Solved reduced A of dimension  1014 with   144 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      229.59 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Apr 14 18:38:16 2021, MaxMem=  4294967296 cpu:    142649.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     252
 Leave Link  701 at Wed Apr 14 18:39:02 2021, MaxMem=  4294967296 cpu:       693.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr 14 18:39:02 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr 14 18:53:18 2021, MaxMem=  4294967296 cpu:     12816.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 5.44321694D+00-5.48303707D+00 2.83100401D+00
 Polarizability= 2.43743170D+02 3.35697073D+00 2.34512870D+02
                -4.13470708D+00 4.73114925D+00 2.10510567D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000051148   -0.000003932    0.000000838
      2        6          -0.000072502    0.000042067   -0.000133461
      3        1           0.000116790   -0.000097661   -0.000119178
      4        1           0.000044928   -0.000033712    0.000059376
      5        1          -0.000008612   -0.000020518   -0.000035490
      6        6          -0.000144479   -0.000160510    0.000204949
      7        1          -0.000043380   -0.000034332   -0.000046450
      8        1           0.000134222   -0.000045928    0.000182701
      9        1           0.000022220    0.000001995    0.000048758
     10        6          -0.000094639    0.000127954    0.000257842
     11        1          -0.000116236    0.000073468    0.000052072
     12        6          -0.000305202    0.000130345    0.000193029
     13        7          -0.000072307   -0.000112426   -0.000569702
     14        1           0.000002645    0.000089642   -0.000069162
     15        1          -0.000157257    0.000017666   -0.000007447
     16        1          -0.000068918    0.000088973   -0.000086591
     17        8           0.000215351    0.000126523    0.000111677
     18        8          -0.000080593    0.000024093    0.000022101
     19        1          -0.000110264   -0.000009372   -0.000100106
     20        6          -0.000905644   -0.000012879   -0.000056833
     21        6          -0.000119026    0.000370935    0.000270724
     22        6           0.000051642    0.000008463    0.000038669
     23        1          -0.000293118   -0.000098311    0.000092535
     24        1           0.000102608    0.000014837   -0.000034291
     25        1          -0.000352125    0.000362646    0.000046448
     26        6          -0.000186736   -0.000258715   -0.001018325
     27        1          -0.000832767    0.000199699    0.000599694
     28        1           0.000122914   -0.000304244   -0.000257410
     29        1          -0.000096676    0.000283503   -0.000807731
     30        1           0.000892973   -0.000761732    0.000776379
     31        7           0.001135614   -0.001501022    0.001255985
     32        1           0.000807074   -0.000041370    0.000803365
     33        1          -0.000271116   -0.000110534   -0.000752737
     34        6          -0.001413528    0.001294255   -0.002574198
     35        1           0.001092495    0.001361426    0.001100755
     36        8           0.001527589   -0.000320310    0.001084569
     37        8           0.001162900   -0.000563227    0.000734408
     38        1          -0.000606279   -0.001034323   -0.001136020
     39        1          -0.000979251    0.000556164    0.000204178
     40       29          -0.000058204    0.000475890   -0.000154522
     41       17          -0.000213719    0.000180874    0.000019125
     42        8           0.000390882   -0.000560892   -0.000535781
     43        8           0.000283557   -0.000048916    0.000101413
     44        1          -0.000006848   -0.000020135    0.000075480
     45        1           0.000061731   -0.000218181   -0.000200292
     46        1          -0.000560977    0.000398492    0.000257311
     47        1          -0.000048884    0.000143271    0.000101346
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002574198 RMS     0.000538474
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Apr 14 18:53:19 2021, MaxMem=  4294967296 cpu:         8.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002861723 RMS     0.000514707
 Search for a local minimum.
 Step number   2 out of a maximum of  282
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .51471D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0
     Eigenvalues ---   -0.01500   0.00030   0.00051   0.00064   0.00085
     Eigenvalues ---    0.00110   0.00155   0.00186   0.00211   0.00218
     Eigenvalues ---    0.00233   0.00261   0.00284   0.00321   0.00353
     Eigenvalues ---    0.00471   0.00551   0.00698   0.00817   0.00943
     Eigenvalues ---    0.01073   0.01211   0.01503   0.01618   0.01855
     Eigenvalues ---    0.01981   0.01993   0.02334   0.02574   0.02671
     Eigenvalues ---    0.02903   0.02976   0.03225   0.03314   0.03762
     Eigenvalues ---    0.03808   0.03874   0.04344   0.04385   0.04400
     Eigenvalues ---    0.04480   0.04606   0.04673   0.04690   0.04721
     Eigenvalues ---    0.04754   0.04785   0.04863   0.04891   0.04919
     Eigenvalues ---    0.04938   0.04957   0.05071   0.05100   0.05150
     Eigenvalues ---    0.05414   0.05512   0.05545   0.05821   0.05922
     Eigenvalues ---    0.06267   0.06843   0.07654   0.08990   0.09078
     Eigenvalues ---    0.09602   0.11224   0.12673   0.12730   0.12828
     Eigenvalues ---    0.13028   0.13245   0.13425   0.13524   0.13920
     Eigenvalues ---    0.14442   0.14669   0.15253   0.15329   0.15352
     Eigenvalues ---    0.15754   0.15830   0.16026   0.16926   0.18067
     Eigenvalues ---    0.18799   0.19272   0.19296   0.20198   0.20349
     Eigenvalues ---    0.21330   0.22429   0.24389   0.24644   0.27652
     Eigenvalues ---    0.28128   0.30281   0.30387   0.31009   0.31406
     Eigenvalues ---    0.31869   0.31903   0.33809   0.33892   0.34905
     Eigenvalues ---    0.34986   0.35062   0.35218   0.35291   0.35294
     Eigenvalues ---    0.35390   0.35443   0.35559   0.35645   0.35988
     Eigenvalues ---    0.36016   0.36228   0.36246   0.36441   0.36498
     Eigenvalues ---    0.45123   0.45576   0.46478   0.47383   0.48229
     Eigenvalues ---    0.50034   0.50585   0.55069   0.55130   0.55415
     Eigenvalues ---    0.57013   0.57110   0.57428   0.80561   0.86444
 Eigenvalue     1 is  -1.50D-02 should be greater than     0.000000 Eigenvector:
                         D106      D108       D83       D81       D85
   1                    0.31299   0.27555  -0.26467  -0.25396  -0.23993
                          D84       D82      D111       D86      D113
   1                   -0.22721  -0.21651  -0.20504  -0.20248  -0.19318
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.50459230D-02 EMin=-1.50023371D-02
 I=     1 Eig=   -1.50D-02 Dot1=  4.77D-04
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  4.77D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  7.62D-05.
 Quintic linear search produced a step of -0.28047.
 Iteration  1 RMS(Cart)=  0.25475244 RMS(Int)=  0.01329380
 Iteration  2 RMS(Cart)=  0.04839207 RMS(Int)=  0.00083070
 Iteration  3 RMS(Cart)=  0.00097775 RMS(Int)=  0.00074885
 Iteration  4 RMS(Cart)=  0.00000050 RMS(Int)=  0.00074885
 ITry= 1 IFail=0 DXMaxC= 1.18D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88026   0.00000   0.00023   0.00124   0.00148   2.88173
    R2        2.04789   0.00010   0.00003  -0.00019  -0.00015   2.04774
    R3        2.05287  -0.00005  -0.00001   0.00031   0.00030   2.05316
    R4        2.05000  -0.00003  -0.00003  -0.00029  -0.00032   2.04967
    R5        2.88694  -0.00022  -0.00026  -0.00067  -0.00093   2.88601
    R6        2.92542   0.00013   0.00020  -0.00233  -0.00213   2.92329
    R7        2.05465  -0.00001  -0.00016   0.00006  -0.00010   2.05454
    R8        2.05361   0.00007  -0.00002  -0.00015  -0.00017   2.05344
    R9        2.05101  -0.00004   0.00006   0.00011   0.00017   2.05118
   R10        2.04959   0.00003   0.00006   0.00006   0.00012   2.04971
   R11        2.85121  -0.00026  -0.00032   0.00088   0.00073   2.85194
   R12        2.78348   0.00011   0.00042  -0.00097  -0.00045   2.78302
   R13        2.05084   0.00004  -0.00015   0.00090   0.00075   2.05159
   R14        2.29970   0.00031  -0.00019  -0.00053  -0.00065   2.29905
   R15        2.45105   0.00008   0.00001   0.00054   0.00055   2.45160
   R16        1.90198   0.00008   0.00006   0.00069   0.00075   1.90273
   R17        1.90556   0.00009   0.00013  -0.00082  -0.00069   1.90487
   R18        3.86705   0.00063   0.00147  -0.00404  -0.00269   3.86436
   R19        3.84928  -0.00006   0.00231   0.00813   0.01032   3.85960
   R20        1.81675  -0.00009  -0.00003  -0.00018  -0.00020   1.81655
   R21        2.92599  -0.00058  -0.00068   0.00645   0.00577   2.93176
   R22        2.81370   0.00119   0.00112   0.00198   0.00310   2.81680
   R23        2.85724   0.00126   0.00175  -0.00374  -0.00199   2.85525
   R24        2.04877  -0.00115   0.00043  -0.00074  -0.00031   2.04846
   R25        2.88111  -0.00032   0.00001   0.00165   0.00166   2.88277
   R26        2.88628  -0.00139  -0.00091  -0.00025  -0.00117   2.88512
   R27        2.05606  -0.00035   0.00066  -0.00070  -0.00004   2.05602
   R28        2.05211   0.00001   0.00000  -0.00002  -0.00002   2.05208
   R29        2.04768   0.00010   0.00005   0.00011   0.00016   2.04784
   R30        2.05097   0.00032   0.00017  -0.00212  -0.00195   2.04902
   R31        2.04826  -0.00001  -0.00004   0.00016   0.00011   2.04837
   R32        2.05300  -0.00069  -0.00047  -0.00290  -0.00338   2.04962
   R33        2.05508  -0.00137  -0.00022   0.00188   0.00166   2.05674
   R34        1.91579   0.00110  -0.00047   0.00141   0.00095   1.91673
   R35        1.91919  -0.00006  -0.00035  -0.00508  -0.00544   1.91375
   R36        1.91937   0.00102   0.00014  -0.00050  -0.00035   1.91902
   R37        2.45854   0.00066  -0.00023   0.00079   0.00130   2.45984
   R38        2.28099  -0.00077  -0.00008  -0.00102  -0.00104   2.27995
   R39        1.81068   0.00048   0.00002   0.00084   0.00086   1.81154
   R40        4.30251   0.00092   0.01520   0.02593   0.04150   4.34401
   R41        3.91962   0.00012  -0.00130  -0.00293  -0.00473   3.91489
   R42        4.31579   0.00011  -0.00119  -0.00315  -0.00433   4.31146
   R43        4.45532   0.00003  -0.01017  -0.01605  -0.02652   4.42880
   R44        4.37725  -0.00012   0.00450  -0.00645  -0.00194   4.37531
   R45        1.80460   0.00008   0.00010   0.00086   0.00079   1.80539
   R46        1.80376   0.00007  -0.00004  -0.00012  -0.00017   1.80360
   R47        1.80385   0.00000  -0.00005  -0.00030  -0.00035   1.80349
   R48        1.80294   0.00003  -0.00001   0.00020   0.00019   1.80313
    A1        1.96647  -0.00010   0.00006   0.00145   0.00151   1.96797
    A2        1.94527   0.00004   0.00014  -0.00095  -0.00080   1.94446
    A3        1.89973   0.00007   0.00013   0.00107   0.00120   1.90093
    A4        1.88978  -0.00004  -0.00014  -0.00178  -0.00192   1.88786
    A5        1.87665   0.00007  -0.00019   0.00065   0.00046   1.87711
    A6        1.88298  -0.00003  -0.00001  -0.00047  -0.00048   1.88250
    A7        1.91549   0.00006   0.00011  -0.00006   0.00006   1.91555
    A8        1.98691  -0.00070  -0.00093  -0.00650  -0.00743   1.97948
    A9        1.89262   0.00017  -0.00005   0.00218   0.00213   1.89475
   A10        1.90661   0.00067   0.00133   0.00478   0.00611   1.91272
   A11        1.90495  -0.00027  -0.00059  -0.00201  -0.00261   1.90233
   A12        1.85509   0.00007   0.00011   0.00169   0.00180   1.85688
   A13        1.92848   0.00008   0.00051   0.00145   0.00196   1.93044
   A14        1.98152  -0.00023  -0.00017  -0.00093  -0.00110   1.98042
   A15        1.91276  -0.00004  -0.00045  -0.00150  -0.00195   1.91081
   A16        1.88137   0.00013   0.00036   0.00127   0.00163   1.88299
   A17        1.88570   0.00002  -0.00001   0.00008   0.00007   1.88577
   A18        1.87080   0.00005  -0.00023  -0.00036  -0.00060   1.87021
   A19        1.97569  -0.00086  -0.00285  -0.00719  -0.01011   1.96558
   A20        1.92663   0.00094   0.00120   0.01136   0.01258   1.93921
   A21        1.89894   0.00005   0.00072   0.00022   0.00096   1.89990
   A22        1.85403  -0.00003  -0.00016  -0.00128  -0.00135   1.85268
   A23        1.87056   0.00023   0.00112   0.00274   0.00388   1.87444
   A24        1.93748  -0.00038  -0.00008  -0.00640  -0.00651   1.93097
   A25        2.13545   0.00016  -0.00063   0.00041  -0.00026   2.13519
   A26        2.01313  -0.00042   0.00011  -0.00192  -0.00179   2.01134
   A27        2.13454   0.00027   0.00053   0.00148   0.00204   2.13658
   A28        1.93731   0.00006  -0.00028   0.00768   0.00744   1.94475
   A29        1.93102  -0.00007  -0.00026  -0.00909  -0.00925   1.92177
   A30        1.96134  -0.00010  -0.00071   0.00384   0.00287   1.96421
   A31        1.86137  -0.00005  -0.00050  -0.00172  -0.00225   1.85912
   A32        1.93157  -0.00009  -0.00095   0.00231   0.00144   1.93301
   A33        1.83614   0.00026   0.00286  -0.00413  -0.00125   1.83488
   A34        2.00145  -0.00007  -0.00021  -0.00319  -0.00382   1.99763
   A35        1.93048   0.00020   0.00023   0.00185   0.00207   1.93256
   A36        1.92050   0.00171   0.00060  -0.01237  -0.01183   1.90867
   A37        1.97133  -0.00105   0.01088  -0.00019   0.01071   1.98204
   A38        1.92627  -0.00072  -0.00224  -0.00484  -0.00709   1.91918
   A39        1.85878   0.00013  -0.00474   0.01346   0.00882   1.86760
   A40        1.87329  -0.00117  -0.00031   0.00769   0.00740   1.88069
   A41        1.91004   0.00112  -0.00486  -0.00274  -0.00759   1.90246
   A42        1.95103  -0.00083   0.00075   0.01059   0.01137   1.96240
   A43        1.96740   0.00198   0.00013   0.00706   0.00720   1.97460
   A44        1.82183  -0.00064  -0.00007  -0.01104  -0.01110   1.81073
   A45        1.95470  -0.00136  -0.00076  -0.00936  -0.01017   1.94453
   A46        1.86286   0.00094  -0.00044  -0.00730  -0.00769   1.85517
   A47        1.89725  -0.00006   0.00040   0.00922   0.00961   1.90686
   A48        1.95338  -0.00012   0.00018  -0.00129  -0.00111   1.95227
   A49        1.89685   0.00017  -0.00019  -0.00388  -0.00407   1.89278
   A50        1.96596  -0.00051   0.00009   0.00574   0.00582   1.97179
   A51        1.87232   0.00012  -0.00085   0.00120   0.00034   1.87266
   A52        1.90377   0.00027   0.00192   0.00204   0.00394   1.90771
   A53        1.86720   0.00012  -0.00130  -0.00420  -0.00549   1.86171
   A54        1.90228  -0.00055   0.00055  -0.00283  -0.00231   1.89997
   A55        1.96796   0.00085   0.00027   0.01478   0.01503   1.98300
   A56        1.95843  -0.00053  -0.00118  -0.00276  -0.00395   1.95448
   A57        1.86069   0.00006   0.00009  -0.00133  -0.00127   1.85942
   A58        1.87989   0.00038   0.00013  -0.00474  -0.00463   1.87526
   A59        1.89012  -0.00020   0.00020  -0.00387  -0.00366   1.88645
   A60        1.93448   0.00060   0.00240  -0.00026   0.00213   1.93662
   A61        1.96325  -0.00120  -0.00116   0.01220   0.01103   1.97428
   A62        1.93562   0.00024   0.00020   0.00017   0.00036   1.93598
   A63        1.86684   0.00028  -0.00049  -0.00959  -0.01008   1.85676
   A64        1.88971  -0.00003   0.00028  -0.00022   0.00006   1.88977
   A65        1.87050   0.00011  -0.00133  -0.00304  -0.00439   1.86611
   A66        2.06500   0.00249   0.00356  -0.01076  -0.00646   2.05854
   A67        2.10426  -0.00286  -0.00282   0.00805   0.00584   2.11011
   A68        2.11334   0.00038  -0.00058   0.00199   0.00023   2.11357
   A69        1.98265   0.00193   0.00157  -0.00248  -0.00465   1.97799
   A70        2.08992  -0.00130  -0.00794  -0.07381  -0.08462   2.00530
   A71        2.15294  -0.00049   0.01167   0.01938   0.02612   2.17906
   A72        2.35942   0.00076   0.00506   0.01216   0.01361   2.37303
   A73        1.40242  -0.00002  -0.00051   0.00028  -0.00001   1.40242
   A74        1.69853  -0.00015   0.00195  -0.01092  -0.00912   1.68940
   A75        1.47719   0.00085   0.01384   0.00534   0.02053   1.49772
   A76        1.62349   0.00005  -0.00093   0.00282   0.00153   1.62502
   A77        1.54098   0.00000  -0.00522   0.03641   0.03044   1.57141
   A78        1.52006  -0.00015  -0.00491  -0.07278  -0.07712   1.44293
   A79        1.55824  -0.00020   0.00013   0.00569   0.00580   1.56404
   A80        1.64096   0.00018   0.00399  -0.02633  -0.02166   1.61929
   A81        1.63525  -0.00041  -0.00286  -0.02327  -0.02653   1.60871
   A82        1.53517  -0.00058  -0.01167   0.00401  -0.00584   1.52933
   A83        1.60444   0.00024   0.00410   0.05105   0.05480   1.65924
   A84        1.59917   0.00014   0.00121   0.01645   0.01780   1.61697
   A85        2.04159  -0.00027  -0.00182  -0.02838  -0.03147   2.01012
   A86        1.94744   0.00000   0.00240   0.04072   0.04317   1.99061
   A87        1.84935   0.00023   0.00070   0.00702   0.00911   1.85846
   A88        1.92782   0.00027   0.00187   0.01057   0.01257   1.94039
   A89        2.18351  -0.00042  -0.00445  -0.00754  -0.01179   2.17173
   A90        1.85607   0.00014   0.00001  -0.00242  -0.00220   1.85386
   A91        2.15504   0.00074   0.00687   0.03581   0.04059   2.19563
   A92        2.94340  -0.00003  -0.00574   0.03669   0.03043   2.97383
   A93        3.10095  -0.00017   0.00144  -0.01065  -0.00913   3.09182
   A94        3.10068   0.00090   0.01292   0.00816   0.02206   3.12275
   A95        3.12127   0.00049   0.01258  -0.00531   0.00564   3.12691
   A96        3.15530  -0.00007   0.00148   0.02166   0.02325   3.17855
   A97        3.08415  -0.00050  -0.00702  -0.06971  -0.07617   3.00799
    D1       -3.00036   0.00013   0.00105  -0.00059   0.00047  -2.99990
    D2        1.13986  -0.00029  -0.00011  -0.00215  -0.00226   1.13760
    D3       -0.92089  -0.00007   0.00036  -0.00176  -0.00139  -0.92228
    D4        1.15421   0.00023   0.00109   0.00138   0.00247   1.15669
    D5       -0.98875  -0.00020  -0.00007  -0.00018  -0.00025  -0.98901
    D6       -3.04949   0.00003   0.00040   0.00021   0.00061  -3.04888
    D7       -0.92048   0.00020   0.00093   0.00185   0.00279  -0.91770
    D8       -3.06345  -0.00022  -0.00023   0.00029   0.00006  -3.06339
    D9        1.15899   0.00000   0.00025   0.00068   0.00093   1.15992
   D10       -1.03428   0.00013  -0.00143  -0.00146  -0.00289  -1.03717
   D11        3.13287   0.00006  -0.00214  -0.00353  -0.00567   3.12721
   D12        1.04175   0.00018  -0.00141  -0.00140  -0.00281   1.03894
   D13        1.15548  -0.00025  -0.00161  -0.00642  -0.00803   1.14745
   D14       -0.96056  -0.00032  -0.00232  -0.00849  -0.01081  -0.97137
   D15       -3.05167  -0.00020  -0.00159  -0.00637  -0.00795  -3.05963
   D16       -3.10617   0.00005  -0.00107  -0.00287  -0.00395  -3.11011
   D17        1.06099  -0.00001  -0.00179  -0.00494  -0.00673   1.05426
   D18       -1.03013   0.00010  -0.00105  -0.00281  -0.00387  -1.03401
   D19       -0.82614   0.00018  -0.00260  -0.01381  -0.01642  -0.84256
   D20       -2.90175   0.00013  -0.00134  -0.01532  -0.01667  -2.91842
   D21        1.25136  -0.00003  -0.00249  -0.01474  -0.01723   1.23413
   D22       -2.97396   0.00009  -0.00309  -0.01276  -0.01585  -2.98980
   D23        1.23361   0.00004  -0.00184  -0.01427  -0.01610   1.21752
   D24       -0.89646  -0.00013  -0.00298  -0.01368  -0.01666  -0.91312
   D25        1.25605   0.00003  -0.00314  -0.01376  -0.01691   1.23915
   D26       -0.81956  -0.00002  -0.00188  -0.01528  -0.01716  -0.83672
   D27       -2.94963  -0.00019  -0.00303  -0.01469  -0.01772  -2.96735
   D28       -1.76620  -0.00031   0.00787   0.00655   0.01445  -1.75175
   D29        1.38735  -0.00035   0.00638   0.00958   0.01597   1.40332
   D30        0.35085   0.00033   0.00755   0.01548   0.02307   0.37392
   D31       -2.77879   0.00029   0.00606   0.01852   0.02459  -2.75420
   D32        2.42320   0.00000   0.00794   0.00878   0.01676   2.43996
   D33       -0.70644  -0.00005   0.00645   0.01181   0.01828  -0.68815
   D34       -0.38704  -0.00045  -0.00557  -0.00938  -0.01492  -0.40196
   D35       -2.44998  -0.00038  -0.00460  -0.00631  -0.01090  -2.46088
   D36        1.78654  -0.00060  -0.00756   0.00241  -0.00508   1.78146
   D37       -2.53525   0.00006  -0.00270  -0.00650  -0.00914  -2.54440
   D38        1.68499   0.00013  -0.00173  -0.00343  -0.00512   1.67987
   D39       -0.36167  -0.00009  -0.00470   0.00529   0.00070  -0.36097
   D40        1.72016  -0.00001  -0.00391  -0.00574  -0.00965   1.71051
   D41       -0.34278   0.00006  -0.00293  -0.00267  -0.00562  -0.34841
   D42       -2.38945  -0.00016  -0.00590   0.00605   0.00020  -2.38925
   D43       -0.15425  -0.00035  -0.00635  -0.02898  -0.03531  -0.18956
   D44        2.97456  -0.00031  -0.00476  -0.03224  -0.03696   2.93760
   D45       -3.12641  -0.00005   0.00140  -0.00550  -0.00409  -3.13051
   D46        0.02712  -0.00009  -0.00008  -0.00246  -0.00255   0.02457
   D47        0.25103  -0.00003   0.00163  -0.01420  -0.01264   0.23840
   D48       -2.90427   0.00004   0.00016  -0.03587  -0.03589  -2.94016
   D49        1.78611  -0.00033  -0.00565  -0.08922  -0.09443   1.69168
   D50       -1.29804   0.00018   0.00137  -0.01951  -0.01827  -1.31631
   D51        2.42778  -0.00010   0.00002   0.00050   0.00044   2.42822
   D52       -0.72752  -0.00003  -0.00146  -0.02116  -0.02281  -0.75033
   D53       -2.32033  -0.00039  -0.00727  -0.07451  -0.08136  -2.40169
   D54        0.87870   0.00011  -0.00025  -0.00481  -0.00519   0.87351
   D55       -1.85133  -0.00006   0.00052  -0.00265  -0.00218  -1.85352
   D56        1.27655   0.00001  -0.00095  -0.02431  -0.02544   1.25112
   D57       -0.31626  -0.00035  -0.00677  -0.07767  -0.08398  -0.40024
   D58        2.88277   0.00015   0.00026  -0.00796  -0.00781   2.87496
   D59       -0.06044   0.00018   0.00241   0.02369   0.02609  -0.03435
   D60        3.10148  -0.00030  -0.01017   0.02901   0.02045   3.12192
   D61       -1.54483  -0.00071  -0.01250   0.00619  -0.00748  -1.55232
   D62        1.56595   0.00027   0.00146   0.02558   0.02665   1.59260
   D63        3.04325  -0.00036   0.00817  -0.05594  -0.04773   2.99551
   D64       -1.01978  -0.00127   0.00786  -0.05408  -0.04611  -1.06589
   D65        1.03614  -0.00072   0.00837  -0.04614  -0.03772   0.99842
   D66       -1.16538   0.00030   0.00977  -0.04749  -0.03778  -1.20316
   D67        1.05478  -0.00061   0.00946  -0.04564  -0.03615   1.01862
   D68        3.11070  -0.00006   0.00997  -0.03770  -0.02777   3.08293
   D69        0.97904   0.00047   0.00955  -0.05479  -0.04531   0.93372
   D70       -3.08399  -0.00044   0.00924  -0.05294  -0.04369  -3.12768
   D71       -1.02807   0.00011   0.00975  -0.04500  -0.03530  -1.06337
   D72       -0.72115  -0.00005   0.00359  -0.00652  -0.00291  -0.72406
   D73       -2.81022  -0.00003   0.00333  -0.00234   0.00101  -2.80922
   D74        1.37842   0.00047   0.00568  -0.00686  -0.00118   1.37725
   D75       -2.86344   0.00013  -0.00701  -0.00744  -0.01443  -2.87787
   D76        1.33067   0.00016  -0.00727  -0.00326  -0.01051   1.32017
   D77       -0.76387   0.00066  -0.00492  -0.00778  -0.01269  -0.77656
   D78        1.37543  -0.00066   0.00104  -0.01482  -0.01381   1.36163
   D79       -0.71364  -0.00063   0.00078  -0.01064  -0.00988  -0.72353
   D80       -2.80818  -0.00013   0.00313  -0.01516  -0.01207  -2.82025
   D81        1.43978  -0.00072  -0.03081  -0.15238  -0.18300   1.25678
   D82       -1.66557  -0.00100  -0.04230  -0.12991  -0.17245  -1.83802
   D83       -2.73338   0.00086  -0.02675  -0.15880  -0.18524  -2.91862
   D84        0.44446   0.00058  -0.03824  -0.13633  -0.17469   0.26976
   D85       -0.71364   0.00012  -0.03187  -0.14396  -0.17568  -0.88932
   D86        2.46419  -0.00016  -0.04336  -0.12149  -0.16513   2.29907
   D87       -0.93403   0.00072   0.00271   0.01411   0.01682  -0.91721
   D88       -2.99864   0.00054   0.00377   0.01589   0.01965  -2.97899
   D89        1.21865   0.00059   0.00546   0.02016   0.02562   1.24427
   D90        3.12217  -0.00017   0.00255   0.00354   0.00612   3.12828
   D91        1.05755  -0.00035   0.00361   0.00531   0.00895   1.06650
   D92       -1.00834  -0.00030   0.00530   0.00958   0.01492  -0.99342
   D93        1.04774   0.00008   0.00276   0.00218   0.00490   1.05264
   D94       -1.01687  -0.00010   0.00381   0.00395   0.00773  -1.00914
   D95       -3.08276  -0.00005   0.00551   0.00822   0.01370  -3.06906
   D96        3.06611   0.00050   0.00693  -0.01328  -0.00632   3.05979
   D97        1.00353   0.00026   0.00630  -0.01883  -0.01251   0.99102
   D98       -1.13647   0.00029   0.00672  -0.02277  -0.01601  -1.15248
   D99       -0.99887  -0.00012   0.00742  -0.00081   0.00661  -0.99226
   D100      -3.06144  -0.00036   0.00679  -0.00637   0.00041  -3.06103
   D101       1.08174  -0.00034   0.00721  -0.01030  -0.00308   1.07866
   D102       1.05512   0.00019   0.00669  -0.00952  -0.00286   1.05226
   D103      -1.00746  -0.00005   0.00605  -0.01508  -0.00906  -1.01652
   D104       3.13573  -0.00002   0.00648  -0.01901  -0.01256   3.12317
   D105       0.07752   0.00020  -0.01631   0.02871   0.01371   0.09122
   D106      -2.71778  -0.00011  -0.03536   0.18779   0.14904  -2.56874
   D107      -3.10052   0.00040  -0.00475   0.00625   0.00326  -3.09726
   D108       0.38737   0.00009  -0.02380   0.16533   0.13859   0.52596
   D109       3.05882   0.00000   0.05887  -0.11478  -0.05861   3.00021
   D110      -0.04551  -0.00032   0.04707  -0.09142  -0.04759  -0.09311
   D111      -0.11963   0.00023  -0.00748  -0.12302  -0.12938  -0.24900
   D112      -2.87966  -0.00059  -0.02625   0.05942   0.03394  -2.84572
   D113       1.15372  -0.00019  -0.04373  -0.11591  -0.16089   0.99283
   D114      -1.97342  -0.00027  -0.04274  -0.09395  -0.13788  -2.11129
   D115      -0.36428  -0.00005  -0.03860  -0.04612  -0.08575  -0.45004
   D116       2.71301  -0.00037  -0.04285  -0.11162  -0.15617   2.55684
   D117      -2.41559   0.00000   0.00537   0.02140   0.02746  -2.38814
   D118       1.73454  -0.00009   0.00380  -0.00050   0.00369   1.73823
   D119      -1.00930  -0.00004   0.00447   0.02780   0.03127  -0.97804
   D120       3.14083  -0.00013   0.00290   0.00590   0.00750  -3.13485
   D121       0.52829  -0.00003  -0.00090   0.06074   0.06021   0.58851
   D122      -1.60476  -0.00012  -0.00247   0.03884   0.03645  -1.56831
   D123       2.17161   0.00016   0.00323   0.03687   0.03978   2.21139
   D124       0.03856   0.00006   0.00166   0.01497   0.01602   0.05458
   D125       2.08765  -0.00021  -0.00327   0.03573   0.03010   2.11776
   D126      -0.19266   0.00005   0.00448   0.02787   0.03131  -0.16135
   D127      -0.06932  -0.00003  -0.00075   0.00712   0.00716  -0.06216
   D128      -2.34964   0.00024   0.00700  -0.00074   0.00837  -2.34127
   D129      -1.80696   0.00005  -0.00450   0.00388  -0.00029  -1.80725
   D130       2.22471  -0.00006  -0.00213   0.00294   0.00054   2.22525
   D131       3.07473   0.00008  -0.00402   0.00335  -0.00058   3.07415
   D132       0.82321  -0.00003  -0.00165   0.00241   0.00025   0.82346
   D133       1.53333   0.00007   0.00110  -0.03284  -0.03087   1.50245
   D134      -0.71819  -0.00004   0.00348  -0.03378  -0.03004  -0.74823
   D135      -0.10669  -0.00009  -0.00252  -0.00603  -0.00833  -0.11502
   D136      -2.35821  -0.00020  -0.00014  -0.00697  -0.00749  -2.36570
   D137      -0.37259  -0.00019   0.01183  -0.00830   0.00463  -0.36795
   D138       1.81057  -0.00020   0.01430   0.03141   0.04669   1.85726
         Item               Value     Threshold  Converged?
 Maximum Force            0.002862     0.000450     NO 
 RMS     Force            0.000515     0.000300     NO 
 Maximum Displacement     1.175825     0.001800     NO 
 RMS     Displacement     0.291978     0.001200     NO 
 Predicted change in Energy=-3.601811D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr 14 18:53:31 2021, MaxMem=  4294967296 cpu:       188.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.824749   -1.535379    0.858899
      2          6           0       -4.118899   -0.204126    0.624369
      3          1           0       -4.141040   -2.329357    1.135242
      4          1           0       -5.374673   -1.853393   -0.022523
      5          1           0       -5.535258   -1.418514    1.670050
      6          6           0       -5.154067    0.903347    0.439171
      7          1           0       -5.798930    0.686286   -0.408065
      8          1           0       -4.715073    1.883453    0.281531
      9          1           0       -5.775213    0.969869    1.325875
     10          6           0       -3.157330   -0.223224   -0.587257
     11          1           0       -3.509829    0.022907    1.495880
     12          6           0       -2.237741   -1.419857   -0.579676
     13          7           0       -2.285296    0.963547   -0.591057
     14          1           0       -3.743618   -0.270160   -1.499786
     15          1           0       -2.693179    1.721370   -0.068421
     16          1           0       -2.161160    1.299383   -1.533338
     17          8           0       -1.083254   -1.351006   -0.202121
     18          8           0       -2.761231   -2.522643   -1.018863
     19          1           0       -2.124887   -3.241885   -0.976335
     20          6           0        3.606242   -1.112688    0.914947
     21          6           0        4.776897   -0.367394    0.221399
     22          6           0        5.129208   -0.970733   -1.134697
     23          1           0        5.303479   -2.040512   -1.068240
     24          1           0        6.048527   -0.515641   -1.484100
     25          1           0        4.378354   -0.776266   -1.892391
     26          6           0        4.552422    1.139326    0.119751
     27          1           0        5.627609   -0.560346    0.871633
     28          1           0        5.441307    1.598683   -0.297175
     29          1           0        4.377543    1.618157    1.077106
     30          1           0        3.719972    1.383814   -0.537384
     31          7           0        3.453013   -0.604401    2.307791
     32          1           0        4.357490   -0.472730    2.747531
     33          1           0        2.933491   -1.234903    2.906248
     34          6           0        2.275413   -0.921020    0.225688
     35          1           0        3.824675   -2.172912    0.972107
     36          8           0        2.087882   -1.518356   -0.915549
     37          8           0        1.432703   -0.196917    0.695950
     38          1           0        2.811103   -2.095975   -1.165086
     39          1           0        2.961780    0.284328    2.317537
     40         29           0       -0.398594    0.552155    0.081892
     41         17           0        0.293645    2.716649    0.284690
     42          8           0        0.181217    0.360520   -2.180771
     43          8           0       -1.074234    0.448319    2.293999
     44          1           0       -0.825166    1.238328    2.767992
     45          1           0       -0.892383   -0.282495    2.879906
     46          1           0        0.745378   -0.380320   -2.394341
     47          1           0        0.604998    1.136217   -2.540807
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524947   0.000000
     3  H    1.083616   2.185883   0.000000
     4  H    1.086487   2.171524   1.757502   0.000000
     5  H    1.084641   2.138752   1.749142   1.754911   0.000000
     6  C    2.496399   1.527209   3.458484   2.803826   2.655448
     7  H    2.736791   2.163621   3.771538   2.603575   2.969557
     8  H    3.468976   2.197942   4.336600   3.806775   3.674734
     9  H    2.719874   2.147965   3.686699   3.154269   2.424955
    10  C    2.567763   1.546938   2.893179   2.809446   3.489799
    11  H    2.136121   1.087218   2.462038   3.050195   2.492066
    12  C    2.962339   2.542927   2.718580   3.215387   3.991853
    13  N    3.846535   2.490547   4.155371   4.219317   4.620506
    14  H    2.886697   2.158061   3.367730   2.710954   3.817925
    15  H    4.001241   2.494027   4.466933   4.468943   4.578053
    16  H    4.566550   3.278563   4.920263   4.748602   5.388246
    17  O    3.893397   3.348665   3.477896   4.324456   4.830105
    18  O    2.959525   3.149443   2.565424   2.875877   4.018032
    19  H    3.683680   3.970682   3.058813   3.660434   4.686007
    20  C    8.441766   7.783811   7.845328   9.060040   9.177730
    21  C    9.693410   8.906414   9.176818  10.262653  10.466326
    22  C   10.167325   9.445076   9.640330  10.599411  11.036210
    23  H   10.322307   9.747741   9.702459  10.730866  11.196577
    24  H   11.169495  10.388418  10.676038  11.593760  12.039431
    25  H    9.635505   8.880582   9.173807   9.988901  10.553823
    26  C    9.779147   8.789272   9.414842  10.369370  10.521752
    27  H   10.497744   9.756149   9.931031  11.114031  11.224238
    28  H   10.795867   9.772251  10.454792  11.356834  11.552421
    29  H    9.730086   8.701449   9.388956  10.409926  10.384439
    30  H    9.136934   8.082025   8.853295   9.667325   9.918926
    31  N    8.455019   7.767108   7.875276   9.215117   9.047569
    32  H    9.434493   8.742376   8.847120  10.212464   9.996096
    33  H    8.029459   7.483694   7.374502   8.830958   8.560468
    34  C    7.154767   6.446713   6.631860   7.710690   7.958660
    35  H    8.673626   8.191301   7.968921   9.258476   9.416187
    36  O    7.136765   6.528604   6.607793   7.523262   8.050314
    37  O    6.401073   5.552068   5.983885   7.042761   7.140984
    38  H    7.919407   7.403118   7.326545   8.268689   8.840740
    39  H    8.128283   7.296671   7.660235   8.918642   8.690141
    40  Cu   4.955036   3.834959   4.839272   5.528013   5.726351
    41  Cl   6.678879   5.302533   6.771414   7.287626   7.279760
    42  O    6.155788   5.165136   6.075630   6.358251   7.118418
    43  O    4.478943   3.533176   4.296917   5.399808   4.875973
    44  H    5.228264   4.186224   5.137048   6.167959   5.518084
    45  H    4.595398   3.937511   4.217495   5.566214   4.930576
    46  H    6.553171   5.727551   6.335122   6.726848   7.552715
    47  H    6.941007   5.842094   6.931696   7.143948   7.871513
                    6          7          8          9         10
     6  C    0.000000
     7  H    1.086633   0.000000
     8  H    1.085438   1.755989   0.000000
     9  H    1.084662   1.757137   1.746192   0.000000
    10  C    2.511907   2.799530   2.760334   3.454976   0.000000
    11  H    2.143671   3.050419   2.527625   2.461219   2.127040
    12  C    3.865267   4.140936   4.217903   4.675000   1.509182
    13  N    3.048745   3.529304   2.740703   3.981733   1.472713
    14  H    2.669464   2.516137   2.958862   3.694510   1.085655
    15  H    2.642496   3.291268   2.058347   3.465220   2.065448
    16  H    3.606263   3.856876   3.187061   4.620071   2.050794
    17  O    4.697327   5.141067   4.887305   5.453046   2.392072
    18  O    4.425939   4.460708   4.992215   5.174893   2.372868
    19  H    5.325649   5.408516   5.878808   6.030250   3.213975
    20  C    9.001876   9.666639   8.866924   9.618606   6.985246
    21  C   10.014303  10.646810   9.755379  10.693697   7.976632
    22  C   10.570477  11.076908  10.347074  11.345781   8.338175
    23  H   10.968085  11.451408  10.843928  11.727387   8.667132
    24  H   11.454720  11.956785  11.168177  12.243509   9.254060
    25  H    9.956121  10.388426   9.720621  10.793570   7.667840
    26  C    9.714610  10.374696   9.298729  10.399206   7.861086
    27  H   10.889167  11.565358  10.643845  11.514002   8.911630
    28  H   10.643667  11.277751  10.176838  11.350771   8.794319
    29  H    9.579640  10.326408   9.131209  10.176474   7.933164
    30  H    8.940531   9.545301   8.489420   9.685124   7.062743
    31  N    8.935708   9.728319   8.775692   9.412897   7.226564
    32  H    9.883918  10.698316   9.692479  10.333144   8.225301
    33  H    8.721650   9.535765   8.666823   9.121410   7.094094
    34  C    7.653174   8.257123   7.532269   8.342569   5.537373
    35  H    9.506062  10.133788   9.479361  10.107427   7.414937
    36  O    7.755368   8.204863   7.699708   8.546549   5.412706
    37  O    6.682968   7.368542   6.503448   7.328864   4.766100
    38  H    8.661034   9.080017   8.635500   9.451407   6.281980
    39  H    8.353347   9.183708   8.101641   8.819773   6.792565
    40  Cu   4.781789   5.424175   4.521526   5.534438   2.942719
    41  Cl   5.743649   6.459238   5.077547   6.400496   4.616533
    42  O    5.968586   6.245860   5.688226   6.938799   3.745122
    43  O    4.504717   5.447983   4.400607   4.827885   3.618272
    44  H    4.926967   5.927091   4.661550   5.162822   4.339680
    45  H    5.052263   5.985272   5.104492   5.274984   4.141825
    46  H    6.669337   6.921770   6.488566   7.627655   4.303645
    47  H    6.488554   6.764711   6.068535   7.462305   4.451915
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.829790   0.000000
    13  N    2.596073   2.383906   0.000000
    14  H    3.019033   2.106199   2.115307   0.000000
    15  H    2.449231   3.214982   1.006883   2.668037   0.000000
    16  H    3.553091   2.882638   1.008011   2.229072   1.614651
    17  O    3.264829   1.216605   2.636917   3.151143   3.471200
    18  O    3.655702   1.297329   3.544440   2.504008   4.349669
    19  H    4.323052   1.868117   4.226089   3.424244   5.077516
    20  C    7.229490   6.039899   6.425653   7.782109   6.977219
    21  C    8.393239   7.138245   7.232292   8.693164   7.762020
    22  C    9.085164   7.401465   7.681917   8.907925   8.341109
    23  H    9.407806   7.582474   8.175670   9.228779   8.893702
    24  H   10.026589   8.384380   8.511059   9.795234   9.133771
    25  H    8.622210   6.775703   7.008898   8.147191   7.718266
    26  C    8.254697   7.290057   6.876811   8.569354   7.271376
    27  H    9.177289   8.044177   8.189980   9.670974   8.679023
    28  H    9.263960   8.255856   7.758231   9.449957   8.138626
    29  H    8.057967   7.465684   6.899616   8.726934   7.163657
    30  H    7.632579   6.584581   6.020195   7.705000   6.439129
    31  N    7.038031   6.433282   6.617399   8.148672   6.987937
    32  H    7.981666   7.447444   7.572032   9.149245   7.902884
    33  H    6.714730   6.239192   6.655830   8.057770   7.017665
    34  C    5.997784   4.611508   5.001873   6.295206   5.635213
    35  H    7.674042   6.303016   7.043621   8.185950   7.663586
    36  O    6.286879   4.339761   5.038831   5.992138   5.837122
    37  O    5.011670   4.073691   4.102021   5.623248   4.613782
    38  H    7.178063   5.127442   5.971889   6.812488   6.787629
    39  H    6.528796   6.191373   6.037637   7.735746   6.303684
    40  Cu   3.458215   2.776502   2.044932   3.790395   2.579685
    41  Cl   4.815563   4.926026   3.239018   5.329623   3.168025
    42  O    5.220687   3.403617   2.995750   4.033092   3.817864
    43  O    2.598094   3.619646   3.171069   4.694105   3.134113
    44  H    3.209818   4.502021   3.672969   5.385799   3.430458
    45  H    2.976545   3.882304   3.942133   5.226030   3.993866
    46  H    5.779550   3.643164   3.773963   4.578586   4.653029
    47  H    5.870784   4.296594   3.490721   4.687439   4.163300
                   16         17         18         19         20
    16  H    0.000000
    17  O    3.155722   0.000000
    18  O    3.902903   2.203499   0.000000
    19  H    4.575444   2.293432   0.961276   0.000000
    20  C    6.713800   4.826594   6.802374   6.399708   0.000000
    21  C    7.348053   5.957200   7.937677   7.571782   1.551420
    22  C    7.646032   6.293567   8.042441   7.602966   2.557463
    23  H    8.190975   6.481971   8.079260   7.525448   2.770290
    24  H    8.408074   7.294080   9.047449   8.631044   3.475147
    25  H    6.870407   5.746000   7.401795   7.015026   2.930953
    26  C    6.915961   6.169782   8.258086   8.061196   2.568883
    27  H    8.361065   6.842059   8.820273   8.408735   2.095921
    28  H    7.708124   7.160977   9.208028   9.007755   3.491165
    29  H    7.047742   6.346074   8.514775   8.373663   2.842308
    30  H    5.965465   5.537385   7.582758   7.466736   2.890454
    31  N    7.063824   5.237823   7.305005   6.989619   1.490587
    32  H    7.997438   6.250881   8.310478   7.972240   2.081414
    33  H    7.217202   5.080323   7.035242   6.685030   2.105424
    34  C    5.263796   3.412998   5.429722   5.117999   1.510933
    35  H    7.359641   5.112936   6.889153   6.351096   1.084000
    36  O    5.135725   3.254703   4.953096   4.552106   2.412612
    37  O    4.486033   2.910067   5.093001   4.972405   2.368726
    38  H    6.032202   4.080233   5.590557   5.070773   2.434263
    39  H    6.488766   5.038382   7.194685   7.011273   2.081884
    40  Cu   2.504786   2.042412   4.030893   4.300543   4.416378
    41  Cl   3.367483   4.321881   6.203362   6.553138   5.102386
    42  O    2.605257   2.905730   4.280264   4.443659   4.846092
    43  O    4.068688   3.077054   4.758952   5.041484   5.123025
    44  H    4.504448   3.948776   5.677457   5.981770   5.347750
    45  H    4.856836   3.267573   4.869420   5.014743   4.978745
    46  H    3.465645   3.015287   4.333335   4.293916   4.435346
    47  H    2.948432   3.808665   5.199526   5.391440   5.099732
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.525496   0.000000
    23  H    2.177105   1.085916   0.000000
    24  H    2.132545   1.083669   1.747360   0.000000
    25  H    2.189548   1.084296   1.770141   1.738995   0.000000
    26  C    1.526738   2.521641   3.476606   2.747651   2.783615
    27  H    1.088001   2.107648   2.461516   2.393459   3.040902
    28  H    2.139116   2.720432   3.722537   2.499575   3.052042
    29  H    2.198666   3.487037   4.341167   3.728949   3.814600
    30  H    2.181644   2.808313   3.809897   3.150614   2.633525
    31  N    2.482312   3.846368   4.109042   4.595977   4.304338
    32  H    2.562877   3.989392   4.232369   4.557208   4.649887
    33  H    3.370331   4.606538   4.697064   5.431016   5.032386
    34  C    2.562019   3.161845   3.478031   4.162222   2.988240
    35  H    2.174899   2.754208   2.523372   3.704729   3.234583
    36  O    3.138179   3.097996   3.261293   4.124972   2.598304
    37  O    3.381995   4.196928   4.636175   5.114688   3.963839
    38  H    2.962208   2.576956   2.494874   3.616647   2.174139
    39  H    2.848365   4.265072   4.727782   4.961895   4.566731
    40  Cu   5.258397   5.861388   6.368546   6.719962   5.336828
    41  Cl   5.441955   6.244527   7.039847   6.833373   5.798706
    42  O    5.236464   5.229639   5.765436   5.973134   4.357913
    43  O    6.260734   7.228579   7.627199   8.120159   6.982563
    44  H    6.359763   7.454227   7.939003   8.270692   7.270102
    45  H    6.262236   7.269818   7.554283   8.202142   7.127363
    46  H    4.805768   4.599267   5.029023   5.382401   3.688800
    47  H    5.224497   5.185061   5.859675   5.785954   4.279749
                   26         27         28         29         30
    26  C    0.000000
    27  H    2.147147   0.000000
    28  H    1.083952   2.462159   0.000000
    29  H    1.084615   2.520072   1.737993   0.000000
    30  H    1.088381   3.066621   1.751245   1.758947   0.000000
    31  N    3.006128   2.606407   3.948765   2.703536   3.481277
    32  H    3.089005   2.267129   3.838704   2.676291   3.826729
    33  H    4.002807   3.442812   4.957849   3.683884   4.397140
    34  C    3.072624   3.432863   4.079849   3.404597   2.825118
    35  H    3.496720   2.420957   4.295289   3.832610   3.865208
    36  O    3.769493   4.079396   4.619932   4.364738   3.351017
    37  O    3.442412   4.214283   4.503263   3.480209   3.041616
    38  H    3.892322   3.799879   4.617546   4.612584   3.650888
    39  H    2.844543   3.148136   3.835662   2.306980   3.151873
    40  Cu   4.985857   6.178711   5.945028   4.993826   4.247087
    41  Cl   4.544484   6.287636   5.299701   4.302654   3.767224
    42  O    5.000638   6.310971   5.722720   5.459356   4.033688
    43  O    6.071582   6.924972   7.105617   5.707121   5.645910
    44  H    5.995118   6.962019   6.985255   5.483753   5.621829
    45  H    6.267849   6.827932   7.331323   5.885124   5.977314
    46  H    4.808698   5.876664   5.510563   5.407169   3.925388
    47  H    4.760329   6.304735   5.351414   5.249157   3.711882
                   31         32         33         34         35
    31  N    0.000000
    32  H    1.014292   0.000000
    33  H    1.012712   1.622921   0.000000
    34  C    2.412911   3.300863   2.777947   0.000000
    35  H    2.093421   2.515282   2.327009   2.127108   0.000000
    36  O    3.617847   4.434254   3.924478   1.301691   2.647289
    37  O    2.616434   3.583216   2.866217   1.206496   3.114859
    38  H    3.833760   4.509413   4.163194   1.897824   2.366609
    39  H    1.015502   1.645004   1.629554   2.509939   2.931348
    40  Cu   4.596425   5.547644   4.719466   3.056344   5.104359
    41  Cl   5.010381   5.722985   5.427349   4.142889   6.070299
    42  O    5.637634   6.513350   5.999846   3.437885   5.443685
    43  O    4.648051   5.527897   4.389755   4.168109   5.711179
    44  H    4.680838   5.457844   4.501499   4.554084   6.040098
    45  H    4.394702   5.254986   3.942726   4.181808   5.428076
    46  H    5.430612   6.284484   5.797793   3.081869   4.901880
    47  H    5.886411   6.681049   6.380791   3.830928   5.801484
                   36         37         38         39         40
    36  O    0.000000
    37  O    2.184579   0.000000
    38  H    0.958625   2.994972   0.000000
    39  H    3.803447   2.280179   4.221043   0.000000
    40  Cu   3.385922   2.071672   4.343927   4.044991   0.000000
    41  Cl   4.753433   3.155227   5.621458   4.143380   2.281525
    42  O    2.960799   3.186296   3.739289   5.288867   2.343619
    43  O    4.916094   3.042174   5.790902   4.039413   2.315316
    44  H    5.445514   3.383971   6.309448   3.931156   2.804984
    45  H    4.981446   3.191083   5.776372   3.936003   2.961309
    46  H    2.298754   3.171112   2.953262   5.249380   2.882692
    47  H    3.447777   3.597073   4.148080   5.466593   2.868253
                   41         42         43         44         45
    41  Cl   0.000000
    42  O    3.412109   0.000000
    43  O    3.324716   4.648380   0.000000
    44  H    3.099026   5.125780   0.954368   0.000000
    45  H    4.139646   5.213112   0.954173   1.526415   0.000000
    46  H    4.119769   0.955371   5.096878   5.633500   5.523542
    47  H    3.252405   0.954423   5.164143   5.499013   5.799916
                   46         47
    46  H    0.000000
    47  H    1.530048   0.000000
 Stoichiometry    C10H27ClCuN2O6(2+,2)
 Framework group  C1[X(C10H27ClCuN2O6)]
 Deg. of freedom   135
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.84D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.837363   -1.204729    1.167463
      2          6           0       -4.129974    0.003558    0.563224
      3          1           0       -4.153651   -1.891644    1.652137
      4          1           0       -5.394178   -1.755767    0.414622
      5          1           0       -5.541920   -0.861112    1.917112
      6          6           0       -5.163750    1.018445    0.079816
      7          1           0       -5.815019    0.574306   -0.668087
      8          1           0       -4.723515    1.912597   -0.350138
      9          1           0       -5.778539    1.334655    0.915601
     10          6           0       -3.176921   -0.360111   -0.599726
     11          1           0       -3.514303    0.464256    1.331826
     12          6           0       -2.260175   -1.510078   -0.260932
     13          7           0       -2.302091    0.773820   -0.942885
     14          1           0       -3.769666   -0.659651   -1.458547
     15          1           0       -2.704503    1.649894   -0.652417
     16          1           0       -2.183721    0.830143   -1.942336
     17          8           0       -1.102923   -1.342603    0.074997
     18          8           0       -2.789356   -2.689674   -0.368568
     19          1           0       -2.154458   -3.370530   -0.129004
     20          6           0        3.594802   -0.819318    1.051501
     21          6           0        4.762379   -0.304525    0.169086
     22          6           0        5.103783   -1.266870   -0.964260
     23          1           0        5.275947   -2.275360   -0.600225
     24          1           0        6.021734   -0.932531   -1.433220
     25          1           0        4.348136   -1.290473   -1.741524
     26          6           0        4.540816    1.113518   -0.351483
     27          1           0        5.617137   -0.310159    0.842215
     28          1           0        5.427873    1.433061   -0.886250
     29          1           0        4.373762    1.843338    0.433275
     30          1           0        3.704396    1.166579   -1.045860
     31          7           0        3.452503    0.061324    2.245682
     32          1           0        4.360336    0.307657    2.625086
     33          1           0        2.935655   -0.372884    3.000611
     34          6           0        2.259666   -0.823860    0.344175
     35          1           0        3.811085   -1.821447    1.403658
     36          8           0        2.062754   -1.717629   -0.581460
     37          8           0        1.421993    0.006963    0.596501
     38          1           0        2.782831   -2.345225   -0.662543
     39          1           0        2.963483    0.918908    2.007663
     40         29           0       -0.411738    0.560570   -0.192661
     41         17           0        0.287087    2.691589   -0.611898
     42          8           0        0.151829   -0.263038   -2.313183
     43          8           0       -1.072192    1.086840    1.963151
     44          1           0       -0.817932    1.977296    2.193932
     45          1           0       -0.888015    0.549857    2.730076
     46          1           0        0.712710   -1.036437   -2.312826
     47          1           0        0.574950    0.378044   -2.879668
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4825396      0.1490670      0.1377913
 Leave Link  202 at Wed Apr 14 18:53:32 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   699 symmetry adapted cartesian basis functions of A   symmetry.
 There are   673 symmetry adapted basis functions of A   symmetry.
   673 basis functions,  1038 primitive gaussians,   699 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2624.7657176064 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   47 NActive=   47 NUniq=   47 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   47.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      47
 GePol: Total number of spheres                      =      47
 GePol: Number of exposed spheres                    =      47 (100.00%)
 GePol: Number of points                             =    3175
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.22D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     233
 GePol: Fraction of low-weight points (<1% of avg)   =       7.34%
 GePol: Cavity surface area                          =    419.299 Ang**2
 GePol: Cavity volume                                =    460.364 Ang**3
 Leave Link  301 at Wed Apr 14 18:53:32 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   673 RedAO= T EigKep=  1.61D-06  NBF=   673
 NBsUse=   673 1.00D-06 EigRej= -1.00D+00 NBFU=   673
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   672   672   672   672   672 MxSgAt=    47 MxSgA2=    47.
 Leave Link  302 at Wed Apr 14 18:53:36 2021, MaxMem=  4294967296 cpu:        68.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr 14 18:53:37 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-27045.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.993836    0.110844   -0.000852   -0.001620 Ang=  12.73 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3059.11769372248    
 Leave Link  401 at Wed Apr 14 18:53:50 2021, MaxMem=  4294967296 cpu:       193.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1500776 IEndB=     1500776 NGot=  4294967296 MDV=  4293972461
 LenX=  4293972461 LenY=  4293483161
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    30241875.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.55D-15 for   3173.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.21D-15 for   2379    184.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.33D-15 for   3173.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.34D-12 for   2419   2416.
 E= -3058.16291499099    
 DIIS: error= 9.35D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3058.16291499099     IErMin= 1 ErrMin= 9.35D-03
 ErrMax= 9.35D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-01 BMatP= 5.68D-01
 IDIUse=3 WtCom= 9.06D-01 WtEn= 9.35D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.452 Goal=   None    Shift=    0.000
 Gap=     0.451 Goal=   None    Shift=    0.000
 GapD=    0.451 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.18D-03 MaxDP=4.92D-01              OVMax= 7.80D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.17D-03    CP:  1.01D+00
 E= -3058.37621203482     Delta-E=       -0.213297043830 Rises=F Damp=F
 DIIS: error= 1.91D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3058.37621203482     IErMin= 2 ErrMin= 1.91D-03
 ErrMax= 1.91D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-02 BMatP= 5.68D-01
 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.91D-02
 Coeff-Com: -0.115D+00 0.112D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.113D+00 0.111D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.08D-03 MaxDP=3.26D-01 DE=-2.13D-01 OVMax= 1.84D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.62D-04    CP:  1.03D+00  1.08D+00
 E= -3058.38283695376     Delta-E=       -0.006624918936 Rises=F Damp=F
 DIIS: error= 6.40D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3058.38283695376     IErMin= 3 ErrMin= 6.40D-04
 ErrMax= 6.40D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-03 BMatP= 1.47D-02
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.40D-03
 Coeff-Com: -0.587D-01 0.453D+00 0.606D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.583D-01 0.450D+00 0.608D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.70D-04 MaxDP=6.75D-02 DE=-6.62D-03 OVMax= 8.16D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.79D-04    CP:  1.03D+00  1.09D+00  9.81D-01
 E= -3058.38365024654     Delta-E=       -0.000813292778 Rises=F Damp=F
 DIIS: error= 3.20D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3058.38365024654     IErMin= 4 ErrMin= 3.20D-04
 ErrMax= 3.20D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-04 BMatP= 4.80D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.20D-03
 Coeff-Com: -0.139D-02-0.357D-01 0.260D+00 0.777D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.139D-02-0.356D-01 0.259D+00 0.778D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.16D-04 MaxDP=3.60D-02 DE=-8.13D-04 OVMax= 3.17D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.88D-05    CP:  1.03D+00  1.09D+00  1.07D+00  9.75D-01
 E= -3058.38380728522     Delta-E=       -0.000157038680 Rises=F Damp=F
 DIIS: error= 1.36D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3058.38380728522     IErMin= 5 ErrMin= 1.36D-04
 ErrMax= 1.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-05 BMatP= 7.27D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03
 Coeff-Com:  0.267D-02-0.428D-01 0.856D-01 0.360D+00 0.595D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.267D-02-0.427D-01 0.855D-01 0.359D+00 0.595D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.75D-05 MaxDP=9.30D-03 DE=-1.57D-04 OVMax= 1.64D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.72D-05    CP:  1.03D+00  1.09D+00  1.08D+00  9.98D-01  9.76D-01
 E= -3058.38383151799     Delta-E=       -0.000024232774 Rises=F Damp=F
 DIIS: error= 1.17D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3058.38383151799     IErMin= 6 ErrMin= 1.17D-04
 ErrMax= 1.17D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-05 BMatP= 7.62D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03
 Coeff-Com:  0.841D-03-0.574D-02-0.173D-01-0.265D-01 0.151D+00 0.898D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.840D-03-0.573D-02-0.173D-01-0.265D-01 0.151D+00 0.898D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.15D-05 MaxDP=2.29D-03 DE=-2.42D-05 OVMax= 2.36D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.18D-06    CP:  1.03D+00  1.09D+00  1.08D+00  1.02D+00  1.07D+00
                    CP:  1.15D+00
 E= -3058.38384740228     Delta-E=       -0.000015884287 Rises=F Damp=F
 DIIS: error= 1.10D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3058.38384740228     IErMin= 7 ErrMin= 1.10D-04
 ErrMax= 1.10D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-06 BMatP= 1.35D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03
 Coeff-Com: -0.272D-03 0.775D-02-0.264D-01-0.927D-01-0.893D-01 0.332D+00
 Coeff-Com:  0.869D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.272D-03 0.774D-02-0.263D-01-0.926D-01-0.892D-01 0.331D+00
 Coeff:      0.869D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.97D-06 MaxDP=1.82D-03 DE=-1.59D-05 OVMax= 2.37D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.61D-06    CP:  1.03D+00  1.09D+00  1.08D+00  1.02D+00  1.10D+00
                    CP:  1.26D+00  1.13D+00
 E= -3058.38386089314     Delta-E=       -0.000013490861 Rises=F Damp=F
 DIIS: error= 9.67D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3058.38386089314     IErMin= 8 ErrMin= 9.67D-05
 ErrMax= 9.67D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-06 BMatP= 8.89D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.815D-03 0.947D-02-0.404D-02-0.387D-01-0.166D+00-0.458D+00
 Coeff-Com:  0.446D+00 0.121D+01
 Coeff:     -0.815D-03 0.947D-02-0.404D-02-0.387D-01-0.166D+00-0.458D+00
 Coeff:      0.446D+00 0.121D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.00D-06 MaxDP=1.03D-03 DE=-1.35D-05 OVMax= 4.03D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.65D-06    CP:  1.03D+00  1.09D+00  1.08D+00  1.02D+00  1.13D+00
                    CP:  1.39D+00  1.55D+00  2.18D+00
 E= -3058.38388012741     Delta-E=       -0.000019234269 Rises=F Damp=F
 DIIS: error= 7.96D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3058.38388012741     IErMin= 9 ErrMin= 7.96D-05
 ErrMax= 7.96D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-06 BMatP= 6.73D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.248D-03-0.238D-02 0.267D-01 0.767D-01-0.121D-01-0.685D+00
 Coeff-Com: -0.625D+00 0.753D+00 0.147D+01
 Coeff:     -0.248D-03-0.238D-02 0.267D-01 0.767D-01-0.121D-01-0.685D+00
 Coeff:     -0.625D+00 0.753D+00 0.147D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.53D-05 MaxDP=1.98D-03 DE=-1.92D-05 OVMax= 6.79D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.54D-06    CP:  1.03D+00  1.09D+00  1.08D+00  1.02D+00  1.14D+00
                    CP:  1.48D+00  2.16D+00  3.00D+00  2.39D+00
 E= -3058.38390277204     Delta-E=       -0.000022644636 Rises=F Damp=F
 DIIS: error= 4.62D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3058.38390277204     IErMin=10 ErrMin= 4.62D-05
 ErrMax= 4.62D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-06 BMatP= 4.55D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.699D-03-0.111D-01 0.189D-01 0.803D-01 0.158D+00 0.537D-01
 Coeff-Com: -0.781D+00-0.763D+00 0.853D+00 0.139D+01
 Coeff:      0.699D-03-0.111D-01 0.189D-01 0.803D-01 0.158D+00 0.537D-01
 Coeff:     -0.781D+00-0.763D+00 0.853D+00 0.139D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.76D-05 MaxDP=2.01D-03 DE=-2.26D-05 OVMax= 7.82D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.43D-06    CP:  1.03D+00  1.09D+00  1.07D+00  1.00D+00  1.13D+00
                    CP:  1.55D+00  2.69D+00  3.00D+00  3.00D+00  2.68D+00
 E= -3058.38391468166     Delta-E=       -0.000011909618 Rises=F Damp=F
 DIIS: error= 1.00D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3058.38391468166     IErMin=11 ErrMin= 1.00D-05
 ErrMax= 1.00D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-07 BMatP= 2.01D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.183D-03-0.187D-02-0.750D-03 0.266D-02 0.323D-01 0.137D+00
 Coeff-Com: -0.413D-01-0.271D+00-0.147D+00 0.314D+00 0.976D+00
 Coeff:      0.183D-03-0.187D-02-0.750D-03 0.266D-02 0.323D-01 0.137D+00
 Coeff:     -0.413D-01-0.271D+00-0.147D+00 0.314D+00 0.976D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.09D-06 MaxDP=9.94D-04 DE=-1.19D-05 OVMax= 1.61D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.84D-06    CP:  1.03D+00  1.09D+00  1.07D+00  1.01D+00  1.14D+00
                    CP:  1.54D+00  2.70D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.25D+00
 E= -3058.38391528053     Delta-E=       -0.000000598864 Rises=F Damp=F
 DIIS: error= 3.65D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3058.38391528053     IErMin=12 ErrMin= 3.65D-06
 ErrMax= 3.65D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-08 BMatP= 2.20D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.514D-04 0.117D-02-0.317D-02-0.117D-01-0.146D-01 0.284D-01
 Coeff-Com:  0.121D+00 0.125D-01-0.151D+00-0.141D+00 0.321D+00 0.838D+00
 Coeff:     -0.514D-04 0.117D-02-0.317D-02-0.117D-01-0.146D-01 0.284D-01
 Coeff:      0.121D+00 0.125D-01-0.151D+00-0.141D+00 0.321D+00 0.838D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.28D-06 MaxDP=3.64D-04 DE=-5.99D-07 OVMax= 3.21D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.82D-07    CP:  1.03D+00  1.09D+00  1.07D+00  1.01D+00  1.14D+00
                    CP:  1.56D+00  2.73D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.33D+00  1.23D+00
 E= -3058.38391532439     Delta-E=       -0.000000043866 Rises=F Damp=F
 DIIS: error= 3.05D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3058.38391532439     IErMin=13 ErrMin= 3.05D-06
 ErrMax= 3.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 4.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.315D-04 0.478D-03-0.701D-03-0.304D-02-0.661D-02-0.949D-02
 Coeff-Com:  0.401D-01 0.176D-01-0.817D-02-0.783D-01-0.871D-02 0.263D+00
 Coeff-Com:  0.794D+00
 Coeff:     -0.315D-04 0.478D-03-0.701D-03-0.304D-02-0.661D-02-0.949D-02
 Coeff:      0.401D-01 0.176D-01-0.817D-02-0.783D-01-0.871D-02 0.263D+00
 Coeff:      0.794D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.30D-07 MaxDP=7.54D-05 DE=-4.39D-08 OVMax= 5.31D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.41D-07    CP:  1.03D+00  1.09D+00  1.07D+00  1.00D+00  1.14D+00
                    CP:  1.56D+00  2.76D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.36D+00  1.23D+00  1.07D+00
 E= -3058.38391533475     Delta-E=       -0.000000010356 Rises=F Damp=F
 DIIS: error= 2.83D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3058.38391533475     IErMin=14 ErrMin= 2.83D-06
 ErrMax= 2.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-09 BMatP= 1.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-05-0.791D-04 0.335D-03 0.123D-02 0.698D-03-0.724D-02
 Coeff-Com: -0.913D-02 0.150D-02 0.230D-01 0.143D-02-0.494D-01-0.606D-01
 Coeff-Com:  0.273D+00 0.825D+00
 Coeff:      0.102D-05-0.791D-04 0.335D-03 0.123D-02 0.698D-03-0.724D-02
 Coeff:     -0.913D-02 0.150D-02 0.230D-01 0.143D-02-0.494D-01-0.606D-01
 Coeff:      0.273D+00 0.825D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.06D-07 MaxDP=4.85D-05 DE=-1.04D-08 OVMax= 4.35D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.75D-07    CP:  1.03D+00  1.09D+00  1.07D+00  1.01D+00  1.14D+00
                    CP:  1.56D+00  2.76D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.36D+00  1.25D+00  1.07D+00  1.01D+00
 E= -3058.38391534273     Delta-E=       -0.000000007986 Rises=F Damp=F
 DIIS: error= 2.57D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3058.38391534273     IErMin=15 ErrMin= 2.57D-06
 ErrMax= 2.57D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-09 BMatP= 6.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.154D-04-0.245D-03 0.399D-03 0.170D-02 0.316D-02 0.359D-02
 Coeff-Com: -0.217D-01-0.606D-02 0.580D-02 0.393D-01-0.493D-02-0.151D+00
 Coeff-Com: -0.370D+00 0.231D+00 0.127D+01
 Coeff:      0.154D-04-0.245D-03 0.399D-03 0.170D-02 0.316D-02 0.359D-02
 Coeff:     -0.217D-01-0.606D-02 0.580D-02 0.393D-01-0.493D-02-0.151D+00
 Coeff:     -0.370D+00 0.231D+00 0.127D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.18D-07 MaxDP=3.35D-05 DE=-7.99D-09 OVMax= 7.19D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.77D-07    CP:  1.03D+00  1.09D+00  1.07D+00  1.01D+00  1.14D+00
                    CP:  1.56D+00  2.76D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.36D+00  1.26D+00  1.09D+00  1.30D+00  1.53D+00
 E= -3058.38391535469     Delta-E=       -0.000000011957 Rises=F Damp=F
 DIIS: error= 2.23D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3058.38391535469     IErMin=16 ErrMin= 2.23D-06
 ErrMax= 2.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-09 BMatP= 4.56D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.358D-05 0.131D-03-0.451D-03-0.179D-02-0.107D-02 0.905D-02
 Coeff-Com:  0.149D-01-0.427D-02-0.271D-01-0.455D-02 0.584D-01 0.651D-01
 Coeff-Com: -0.404D+00-0.110D+01 0.140D-01 0.238D+01
 Coeff:     -0.358D-05 0.131D-03-0.451D-03-0.179D-02-0.107D-02 0.905D-02
 Coeff:      0.149D-01-0.427D-02-0.271D-01-0.455D-02 0.584D-01 0.651D-01
 Coeff:     -0.404D+00-0.110D+01 0.140D-01 0.238D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.16D-07 MaxDP=6.24D-05 DE=-1.20D-08 OVMax= 1.80D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.95D-07    CP:  1.03D+00  1.09D+00  1.07D+00  1.00D+00  1.14D+00
                    CP:  1.56D+00  2.77D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.37D+00  1.25D+00  1.17D+00  2.20D+00  3.00D+00
                    CP:  2.47D+00
 E= -3058.38391537618     Delta-E=       -0.000000021491 Rises=F Damp=F
 DIIS: error= 1.25D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3058.38391537618     IErMin=17 ErrMin= 1.25D-06
 ErrMax= 1.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 3.20D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.884D-05 0.180D-03-0.428D-03-0.164D-02-0.209D-02 0.213D-02
 Coeff-Com:  0.163D-01 0.235D-02-0.146D-01-0.232D-01 0.269D-01 0.132D+00
 Coeff-Com:  0.109D+00-0.566D+00-0.880D+00 0.877D+00 0.132D+01
 Coeff:     -0.884D-05 0.180D-03-0.428D-03-0.164D-02-0.209D-02 0.213D-02
 Coeff:      0.163D-01 0.235D-02-0.146D-01-0.232D-01 0.269D-01 0.132D+00
 Coeff:      0.109D+00-0.566D+00-0.880D+00 0.877D+00 0.132D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.38D-07 MaxDP=4.76D-05 DE=-2.15D-08 OVMax= 1.47D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.99D-07    CP:  1.03D+00  1.09D+00  1.07D+00  1.00D+00  1.14D+00
                    CP:  1.56D+00  2.77D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.36D+00  1.27D+00  1.19D+00  2.63D+00  3.00D+00
                    CP:  3.00D+00  2.00D+00
 E= -3058.38391538519     Delta-E=       -0.000000009005 Rises=F Damp=F
 DIIS: error= 6.50D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3058.38391538519     IErMin=18 ErrMin= 6.50D-07
 ErrMax= 6.50D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-10 BMatP= 1.37D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.336D-05 0.493D-04-0.822D-04-0.249D-03-0.801D-03-0.111D-02
 Coeff-Com:  0.896D-03 0.637D-02-0.220D-02-0.804D-02-0.695D-02 0.478D-01
 Coeff-Com:  0.206D+00 0.137D+00-0.383D+00-0.457D+00 0.457D+00 0.100D+01
 Coeff:     -0.336D-05 0.493D-04-0.822D-04-0.249D-03-0.801D-03-0.111D-02
 Coeff:      0.896D-03 0.637D-02-0.220D-02-0.804D-02-0.695D-02 0.478D-01
 Coeff:      0.206D+00 0.137D+00-0.383D+00-0.457D+00 0.457D+00 0.100D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.59D-07 MaxDP=6.11D-05 DE=-9.00D-09 OVMax= 5.93D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.00D-07    CP:  1.03D+00  1.09D+00  1.07D+00  1.00D+00  1.14D+00
                    CP:  1.57D+00  2.76D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.35D+00  1.29D+00  1.21D+00  2.75D+00  3.00D+00
                    CP:  3.00D+00  2.52D+00  1.47D+00
 E= -3058.38391538695     Delta-E=       -0.000000001765 Rises=F Damp=F
 DIIS: error= 3.91D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3058.38391538695     IErMin=19 ErrMin= 3.91D-07
 ErrMax= 3.91D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-10 BMatP= 5.34D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.132D-05-0.314D-04 0.850D-04 0.320D-03 0.303D-03-0.411D-03
 Coeff-Com: -0.438D-02 0.224D-02 0.119D-02 0.515D-02-0.847D-02-0.244D-01
 Coeff-Com: -0.191D-02 0.154D+00 0.184D+00-0.265D+00-0.335D+00 0.120D+00
 Coeff-Com:  0.117D+01
 Coeff:      0.132D-05-0.314D-04 0.850D-04 0.320D-03 0.303D-03-0.411D-03
 Coeff:     -0.438D-02 0.224D-02 0.119D-02 0.515D-02-0.847D-02-0.244D-01
 Coeff:     -0.191D-02 0.154D+00 0.184D+00-0.265D+00-0.335D+00 0.120D+00
 Coeff:      0.117D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.21D-07 MaxDP=2.94D-05 DE=-1.77D-09 OVMax= 2.09D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.92D-08    CP:  1.03D+00  1.09D+00  1.07D+00  1.00D+00  1.14D+00
                    CP:  1.57D+00  2.76D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.35D+00  1.30D+00  1.23D+00  2.79D+00  3.00D+00
                    CP:  3.00D+00  2.77D+00  1.66D+00  1.44D+00
 E= -3058.38391538727     Delta-E=       -0.000000000315 Rises=F Damp=F
 DIIS: error= 3.11D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38391538727     IErMin=20 ErrMin= 3.11D-07
 ErrMax= 3.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-11 BMatP= 1.36D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.116D-05-0.203D-04 0.443D-04 0.149D-03 0.277D-03 0.787D-04
 Coeff-Com: -0.128D-02-0.103D-02 0.110D-02 0.326D-02-0.122D-02-0.190D-01
 Coeff-Com: -0.528D-01 0.329D-02 0.135D+00 0.558D-01-0.197D+00-0.207D+00
 Coeff-Com:  0.347D+00 0.934D+00
 Coeff:      0.116D-05-0.203D-04 0.443D-04 0.149D-03 0.277D-03 0.787D-04
 Coeff:     -0.128D-02-0.103D-02 0.110D-02 0.326D-02-0.122D-02-0.190D-01
 Coeff:     -0.528D-01 0.329D-02 0.135D+00 0.558D-01-0.197D+00-0.207D+00
 Coeff:      0.347D+00 0.934D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.67D-08 MaxDP=3.17D-06 DE=-3.15D-10 OVMax= 8.07D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3058.38391538752     Delta-E=       -0.000000000248 Rises=F Damp=F
 DIIS: error= 2.85D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38391538752     IErMin=20 ErrMin= 2.85D-07
 ErrMax= 2.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-11 BMatP= 5.74D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.602D-05-0.253D-04-0.878D-04-0.441D-04 0.247D-03 0.146D-02
 Coeff-Com: -0.130D-02-0.261D-03-0.130D-02 0.372D-02 0.599D-02-0.848D-02
 Coeff-Com: -0.533D-01-0.497D-01 0.986D-01 0.960D-01-0.382D-01-0.388D+00
 Coeff-Com: -0.795D-02 0.134D+01
 Coeff:      0.602D-05-0.253D-04-0.878D-04-0.441D-04 0.247D-03 0.146D-02
 Coeff:     -0.130D-02-0.261D-03-0.130D-02 0.372D-02 0.599D-02-0.848D-02
 Coeff:     -0.533D-01-0.497D-01 0.986D-01 0.960D-01-0.382D-01-0.388D+00
 Coeff:     -0.795D-02 0.134D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.69D-08 MaxDP=3.43D-05 DE=-2.48D-10 OVMax= 7.64D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  6.19D-08    CP:  1.00D+00
 E= -3058.38391538751     Delta-E=        0.000000000010 Rises=F Damp=F
 DIIS: error= 2.56D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3058.38391538752     IErMin=20 ErrMin= 2.56D-07
 ErrMax= 2.56D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-11 BMatP= 3.83D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-04-0.124D-04-0.117D-04 0.107D-03 0.284D-04 0.163D-03
 Coeff-Com: -0.570D-03-0.703D-03 0.183D-02 0.104D-01 0.309D-01 0.653D-02
 Coeff-Com: -0.793D-01-0.553D-01 0.125D+00 0.179D+00-0.257D+00-0.812D+00
 Coeff-Com: -0.129D+00 0.198D+01
 Coeff:     -0.114D-04-0.124D-04-0.117D-04 0.107D-03 0.284D-04 0.163D-03
 Coeff:     -0.570D-03-0.703D-03 0.183D-02 0.104D-01 0.309D-01 0.653D-02
 Coeff:     -0.793D-01-0.553D-01 0.125D+00 0.179D+00-0.257D+00-0.812D+00
 Coeff:     -0.129D+00 0.198D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.67D-08 MaxDP=1.60D-05 DE= 1.00D-11 OVMax= 1.36D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.24D-08    CP:  1.00D+00  1.64D+00
 E= -3058.38391538773     Delta-E=       -0.000000000226 Rises=F Damp=F
 DIIS: error= 1.99D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38391538773     IErMin=20 ErrMin= 1.99D-07
 ErrMax= 1.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 2.85D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D-05-0.256D-04 0.402D-04-0.592D-03 0.120D-02-0.826D-03
 Coeff-Com:  0.544D-03-0.155D-02-0.176D-02 0.469D-02 0.262D-01 0.261D-01
 Coeff-Com: -0.470D-01-0.615D-01 0.290D-01 0.240D+00-0.370D-01-0.104D+01
 Coeff-Com:  0.221D+00 0.164D+01
 Coeff:      0.114D-05-0.256D-04 0.402D-04-0.592D-03 0.120D-02-0.826D-03
 Coeff:      0.544D-03-0.155D-02-0.176D-02 0.469D-02 0.262D-01 0.261D-01
 Coeff:     -0.470D-01-0.615D-01 0.290D-01 0.240D+00-0.370D-01-0.104D+01
 Coeff:      0.221D+00 0.164D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.98D-08 MaxDP=1.10D-05 DE=-2.26D-10 OVMax= 1.41D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.10D-08    CP:  1.00D+00  1.70D+00  2.37D+00
 E= -3058.38391538772     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 1.38D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3058.38391538773     IErMin=20 ErrMin= 1.38D-07
 ErrMax= 1.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-12 BMatP= 1.75D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.220D-04 0.749D-04-0.179D-03 0.118D-03-0.211D-04 0.782D-03
 Coeff-Com: -0.143D-02-0.799D-02-0.227D-01-0.140D-02 0.639D-01 0.367D-01
 Coeff-Com: -0.111D+00-0.122D+00 0.267D+00 0.595D+00-0.302D+00-0.138D+01
 Coeff-Com:  0.658D+00 0.133D+01
 Coeff:      0.220D-04 0.749D-04-0.179D-03 0.118D-03-0.211D-04 0.782D-03
 Coeff:     -0.143D-02-0.799D-02-0.227D-01-0.140D-02 0.639D-01 0.367D-01
 Coeff:     -0.111D+00-0.122D+00 0.267D+00 0.595D+00-0.302D+00-0.138D+01
 Coeff:      0.658D+00 0.133D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.82D-08 MaxDP=1.40D-05 DE= 7.28D-12 OVMax= 1.22D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.34D-08    CP:  1.00D+00  1.70D+00  3.00D+00  1.86D+00
 E= -3058.38391538789     Delta-E=       -0.000000000161 Rises=F Damp=F
 DIIS: error= 8.30D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38391538789     IErMin=20 ErrMin= 8.30D-08
 ErrMax= 8.30D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-12 BMatP= 9.75D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.422D-04 0.431D-03-0.767D-03 0.459D-03-0.981D-04 0.111D-02
 Coeff-Com: -0.118D-02-0.144D-01-0.243D-01 0.632D-02 0.552D-01-0.102D-02
 Coeff-Com: -0.630D-01-0.634D-01 0.200D+00 0.518D+00-0.476D+00-0.762D+00
 Coeff-Com:  0.207D+00 0.142D+01
 Coeff:     -0.422D-04 0.431D-03-0.767D-03 0.459D-03-0.981D-04 0.111D-02
 Coeff:     -0.118D-02-0.144D-01-0.243D-01 0.632D-02 0.552D-01-0.102D-02
 Coeff:     -0.630D-01-0.634D-01 0.200D+00 0.518D+00-0.476D+00-0.762D+00
 Coeff:      0.207D+00 0.142D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.58D-08 MaxDP=1.48D-05 DE=-1.61D-10 OVMax= 8.53D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.26D-08    CP:  1.00D+00  2.18D+00  3.00D+00  2.07D+00  1.71D+00
 E= -3058.38391538790     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 4.44D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38391538790     IErMin=20 ErrMin= 4.44D-08
 ErrMax= 4.44D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-12 BMatP= 3.96D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-03-0.205D-03 0.572D-04-0.324D-03 0.778D-03 0.316D-02
 Coeff-Com:  0.650D-02-0.494D-02-0.265D-01-0.115D-02 0.456D-01 0.323D-01
 Coeff-Com: -0.127D+00-0.168D+00 0.274D+00 0.359D+00-0.464D+00-0.390D+00
 Coeff-Com:  0.380D+00 0.108D+01
 Coeff:      0.134D-03-0.205D-03 0.572D-04-0.324D-03 0.778D-03 0.316D-02
 Coeff:      0.650D-02-0.494D-02-0.265D-01-0.115D-02 0.456D-01 0.323D-01
 Coeff:     -0.127D+00-0.168D+00 0.274D+00 0.359D+00-0.464D+00-0.390D+00
 Coeff:      0.380D+00 0.108D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.80D-08 MaxDP=9.70D-06 DE=-1.46D-11 OVMax= 3.57D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  4.78D-09    CP:  1.00D+00  2.49D+00  3.00D+00  2.13D+00  1.92D+00
                    CP:  1.50D+00
 E= -3058.38391538782     Delta-E=        0.000000000082 Rises=F Damp=F
 DIIS: error= 3.38D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3058.38391538790     IErMin=20 ErrMin= 3.38D-08
 ErrMax= 3.38D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-13 BMatP= 1.49D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.158D-03-0.198D-03-0.475D-04 0.548D-04 0.785D-03 0.139D-02
 Coeff-Com: -0.956D-03-0.396D-02 0.997D-03 0.441D-02 0.379D-02-0.113D-01
 Coeff-Com: -0.329D-01-0.402D-01 0.114D+00 0.842D-01-0.119D+00-0.259D+00
 Coeff-Com:  0.220D+00 0.104D+01
 Coeff:      0.158D-03-0.198D-03-0.475D-04 0.548D-04 0.785D-03 0.139D-02
 Coeff:     -0.956D-03-0.396D-02 0.997D-03 0.441D-02 0.379D-02-0.113D-01
 Coeff:     -0.329D-01-0.402D-01 0.114D+00 0.842D-01-0.119D+00-0.259D+00
 Coeff:      0.220D+00 0.104D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.23D-09 MaxDP=1.53D-06 DE= 8.19D-11 OVMax= 1.06D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.96D-09    CP:  1.00D+00  2.47D+00  3.00D+00  2.30D+00  2.07D+00
                    CP:  1.56D+00  1.27D+00
 E= -3058.38391538786     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 3.25D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3058.38391538790     IErMin=20 ErrMin= 3.25D-08
 ErrMax= 3.25D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-13 BMatP= 7.52D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.198D-04 0.156D-03-0.224D-03-0.145D-02-0.317D-02 0.250D-02
 Coeff-Com:  0.121D-01-0.363D-03-0.206D-01-0.120D-01 0.588D-01 0.744D-01
 Coeff-Com: -0.122D+00-0.172D+00 0.205D+00 0.188D+00-0.144D+00-0.529D+00
 Coeff-Com: -0.641D-02 0.147D+01
 Coeff:     -0.198D-04 0.156D-03-0.224D-03-0.145D-02-0.317D-02 0.250D-02
 Coeff:      0.121D-01-0.363D-03-0.206D-01-0.120D-01 0.588D-01 0.744D-01
 Coeff:     -0.122D+00-0.172D+00 0.205D+00 0.188D+00-0.144D+00-0.529D+00
 Coeff:     -0.641D-02 0.147D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.33D-09 MaxDP=2.26D-06 DE=-4.46D-11 OVMax= 7.72D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.28D-09    CP:  1.00D+00  2.42D+00  3.00D+00  2.39D+00  2.19D+00
                    CP:  1.57D+00  1.35D+00  1.67D+00
 E= -3058.38391538785     Delta-E=        0.000000000009 Rises=F Damp=F
 DIIS: error= 2.73D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3058.38391538790     IErMin=20 ErrMin= 2.73D-08
 ErrMax= 2.73D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-13 BMatP= 5.13D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.146D-03-0.136D-03-0.196D-02-0.530D-02 0.169D-02 0.164D-01
 Coeff-Com:  0.210D-02-0.261D-01-0.172D-01 0.692D-01 0.972D-01-0.113D+00
 Coeff-Com: -0.230D+00 0.180D+00 0.230D+00-0.362D-01-0.523D+00-0.587D+00
 Coeff-Com:  0.791D+00 0.115D+01
 Coeff:      0.146D-03-0.136D-03-0.196D-02-0.530D-02 0.169D-02 0.164D-01
 Coeff:      0.210D-02-0.261D-01-0.172D-01 0.692D-01 0.972D-01-0.113D+00
 Coeff:     -0.230D+00 0.180D+00 0.230D+00-0.362D-01-0.523D+00-0.587D+00
 Coeff:      0.791D+00 0.115D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.25D-09 MaxDP=1.15D-06 DE= 9.09D-12 OVMax= 8.70D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.44D-09    CP:  1.00D+00  2.41D+00  3.00D+00  2.43D+00  2.28D+00
                    CP:  1.61D+00  1.46D+00  2.24D+00  1.88D+00
 E= -3058.38391538775     Delta-E=        0.000000000099 Rises=F Damp=F
 DIIS: error= 2.02D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -3058.38391538790     IErMin=20 ErrMin= 2.02D-08
 ErrMax= 2.02D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-13 BMatP= 3.71D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.266D-03-0.543D-04-0.117D-02-0.157D-02-0.551D-03 0.248D-02
 Coeff-Com:  0.455D-02-0.687D-03-0.302D-01-0.128D-01 0.120D+00 0.271D-01
 Coeff-Com: -0.188D+00-0.922D-01 0.228D+00 0.368D+00-0.343D+00-0.148D+01
 Coeff-Com:  0.425D+00 0.197D+01
 Coeff:      0.266D-03-0.543D-04-0.117D-02-0.157D-02-0.551D-03 0.248D-02
 Coeff:      0.455D-02-0.687D-03-0.302D-01-0.128D-01 0.120D+00 0.271D-01
 Coeff:     -0.188D+00-0.922D-01 0.228D+00 0.368D+00-0.343D+00-0.148D+01
 Coeff:      0.425D+00 0.197D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.29D-09 MaxDP=2.37D-06 DE= 9.91D-11 OVMax= 1.69D-06

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  2.36D-09    CP:  1.00D+00  2.50D+00  3.00D+00  2.42D+00  2.36D+00
                    CP:  1.75D+00  1.63D+00  2.79D+00  3.00D+00  3.00D+00
 E= -3058.38391538793     Delta-E=       -0.000000000171 Rises=F Damp=F
 DIIS: error= 6.75D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38391538793     IErMin=20 ErrMin= 6.75D-09
 ErrMax= 6.75D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-14 BMatP= 2.07D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.480D-04-0.515D-03-0.167D-02-0.804D-04 0.391D-02 0.105D-03
 Coeff-Com: -0.500D-02-0.633D-02 0.104D-01 0.248D-01-0.760D-02-0.288D-01
 Coeff-Com: -0.196D-01 0.198D-01 0.771D-01 0.101D+00-0.275D+00-0.204D+00
 Coeff-Com:  0.165D+00 0.115D+01
 Coeff:      0.480D-04-0.515D-03-0.167D-02-0.804D-04 0.391D-02 0.105D-03
 Coeff:     -0.500D-02-0.633D-02 0.104D-01 0.248D-01-0.760D-02-0.288D-01
 Coeff:     -0.196D-01 0.198D-01 0.771D-01 0.101D+00-0.275D+00-0.204D+00
 Coeff:      0.165D+00 0.115D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.48D-09 MaxDP=5.56D-07 DE=-1.71D-10 OVMax= 4.79D-07

 Error on total polarization charges =  0.01396
 SCF Done:  E(UBHandHLYP) =  -3058.38391539     A.U. after   31 cycles
            NFock= 31  Conv=0.25D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 3.053487037441D+03 PE=-1.246254443540D+04 EE= 3.725907764962D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Apr 14 19:19:27 2021, MaxMem=  4294967296 cpu:     22968.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   673
 NBasis=   673 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    673 NOA=    97 NOB=    96 NVA=   576 NVB=   577

 **** Warning!!: The largest alpha MO coefficient is  0.13914196D+03


 **** Warning!!: The largest beta MO coefficient is  0.13206363D+03

 Leave Link  801 at Wed Apr 14 19:19:27 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    47.
 Will process     48 centers per pass.
 Leave Link 1101 at Wed Apr 14 19:19:31 2021, MaxMem=  4294967296 cpu:        61.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Apr 14 19:19:31 2021, MaxMem=  4294967296 cpu:         3.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    47.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966816.
 G2DrvN: will do    48 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Apr 14 19:43:15 2021, MaxMem=  4294967296 cpu:     21212.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=11111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965476 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat= 144 IRICut=     360 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  144 NMatS0=    144 NMatT0=    0 NMatD0=  144 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   144 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    141 vectors produced by pass  0 Test12= 1.11D-13 1.00D-09 XBig12= 1.59D+02 2.32D+00.
 AX will form   141 AO Fock derivatives at one time.
    141 vectors produced by pass  1 Test12= 1.11D-13 1.00D-09 XBig12= 1.03D+01 3.96D-01.
    141 vectors produced by pass  2 Test12= 1.11D-13 1.00D-09 XBig12= 2.67D-01 1.33D-01.
    141 vectors produced by pass  3 Test12= 1.11D-13 1.00D-09 XBig12= 3.77D-03 6.09D-03.
    141 vectors produced by pass  4 Test12= 1.11D-13 1.00D-09 XBig12= 4.32D-05 7.26D-04.
    141 vectors produced by pass  5 Test12= 1.11D-13 1.00D-09 XBig12= 4.11D-07 5.11D-05.
    122 vectors produced by pass  6 Test12= 1.11D-13 1.00D-09 XBig12= 3.62D-09 3.50D-06.
     38 vectors produced by pass  7 Test12= 1.11D-13 1.00D-09 XBig12= 3.83D-11 3.09D-07.
      3 vectors produced by pass  8 Test12= 1.11D-13 1.00D-09 XBig12= 3.65D-13 3.58D-08.
      3 vectors produced by pass  9 Test12= 1.11D-13 1.00D-09 XBig12= 1.29D-14 4.78D-09.
      2 vectors produced by pass 10 Test12= 1.11D-13 1.00D-09 XBig12= 9.61D-16 1.80D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.95D-14
 Solved reduced A of dimension  1014 with   144 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      229.78 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Apr 14 22:22:31 2021, MaxMem=  4294967296 cpu:    143083.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Wed Apr 14 22:23:17 2021, MaxMem=  4294967296 cpu:       676.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Apr 14 22:23:17 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Apr 14 22:37:30 2021, MaxMem=  4294967296 cpu:     12779.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 5.80539557D+00-3.98906219D+00 3.72558369D+00
 Polarizability= 2.44049595D+02 1.56998459D+00 2.37919351D+02
                -3.42392904D+00 2.00881379D+00 2.07358171D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000180443    0.000101017    0.000134270
      2        6           0.000052315    0.000284763    0.000061261
      3        1           0.000106811    0.000103210    0.000047499
      4        1           0.000065585    0.000093841    0.000088428
      5        1          -0.000012823    0.000056825    0.000076074
      6        6           0.000094390   -0.000007931    0.000148805
      7        1           0.000005038   -0.000023606   -0.000078003
      8        1           0.000050239   -0.000080356    0.000089842
      9        1          -0.000012018    0.000069109   -0.000037188
     10        6          -0.000303296   -0.000438446   -0.000529322
     11        1          -0.000017501   -0.000044050    0.000140981
     12        6           0.000316120    0.000284638   -0.000406299
     13        7          -0.000056760    0.000081327   -0.000444030
     14        1           0.000061975   -0.000405950    0.000329874
     15        1          -0.000375140   -0.000525327    0.000200769
     16        1           0.000081826    0.000679103   -0.000222009
     17        8          -0.000517394   -0.000395829    0.000940676
     18        8          -0.000008004   -0.000244339   -0.000133935
     19        1           0.000047554    0.000117842    0.000099663
     20        6           0.000973212    0.001663978   -0.000505106
     21        6          -0.000379836   -0.000696671   -0.000001958
     22        6           0.000789981   -0.000619937    0.001156240
     23        1          -0.000057674   -0.000214792    0.000157592
     24        1           0.000078818   -0.000273331   -0.000104580
     25        1          -0.000688426    0.000977425   -0.000371624
     26        6          -0.000548552   -0.000001515   -0.001758865
     27        1          -0.000356555    0.001559564    0.000327932
     28        1           0.000032218   -0.000290595   -0.000215769
     29        1          -0.000017645   -0.000446195    0.000484148
     30        1           0.000920330   -0.000919250    0.000899201
     31        7           0.001517996   -0.000219339    0.000435329
     32        1           0.000915424    0.000314032   -0.000154835
     33        1          -0.002507972   -0.002355855   -0.000389741
     34        6          -0.000625756    0.002151178   -0.002704959
     35        1           0.001343827    0.000849605    0.001392804
     36        8           0.000794651   -0.001272992    0.001629253
     37        8           0.001520649   -0.000340355    0.000915171
     38        1          -0.001853376   -0.000898297   -0.001609416
     39        1          -0.001087964    0.000364475    0.000618407
     40       29          -0.000483100    0.000256887    0.000216509
     41       17          -0.000326126    0.000521674    0.000010783
     42        8           0.000446274   -0.000080605   -0.000069862
     43        8           0.000269778   -0.000248907    0.000127907
     44        1           0.000009127    0.000162586    0.000004173
     45        1          -0.000062426   -0.000170308   -0.000307286
     46        1          -0.000347429    0.001001406   -0.000409131
     47        1           0.000332079   -0.000479704   -0.000279673
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002704959 RMS     0.000723598
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Apr 14 22:37:31 2021, MaxMem=  4294967296 cpu:         9.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.005008417 RMS     0.000755324
 Search for a local minimum.
 Step number   3 out of a maximum of  282
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .75532D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.63938.
 Iteration  1 RMS(Cart)=  0.17582092 RMS(Int)=  0.00604019
 Iteration  2 RMS(Cart)=  0.01740784 RMS(Int)=  0.00018627
 Iteration  3 RMS(Cart)=  0.00013058 RMS(Int)=  0.00018186
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00018186
 ITry= 1 IFail=0 DXMaxC= 7.55D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88173  -0.00025  -0.00094   0.00000  -0.00094   2.88079
    R2        2.04774   0.00000   0.00010   0.00000   0.00010   2.04784
    R3        2.05316  -0.00013  -0.00019   0.00000  -0.00019   2.05297
    R4        2.04967   0.00007   0.00021   0.00000   0.00021   2.04988
    R5        2.88601  -0.00014   0.00060   0.00000   0.00060   2.88660
    R6        2.92329   0.00045   0.00136   0.00000   0.00136   2.92465
    R7        2.05454   0.00010   0.00006   0.00000   0.00006   2.05461
    R8        2.05344   0.00006   0.00011   0.00000   0.00011   2.05355
    R9        2.05118  -0.00006  -0.00011   0.00000  -0.00011   2.05107
   R10        2.04971  -0.00002  -0.00008   0.00000  -0.00008   2.04964
   R11        2.85194   0.00000  -0.00046   0.00000  -0.00051   2.85143
   R12        2.78302   0.00016   0.00029   0.00000   0.00027   2.78329
   R13        2.05159  -0.00029  -0.00048   0.00000  -0.00048   2.05111
   R14        2.29905  -0.00017   0.00041   0.00000   0.00039   2.29944
   R15        2.45160   0.00010  -0.00035   0.00000  -0.00035   2.45125
   R16        1.90273  -0.00013  -0.00048   0.00000  -0.00048   1.90225
   R17        1.90487   0.00044   0.00044   0.00000   0.00044   1.90531
   R18        3.86436   0.00038   0.00172   0.00000   0.00175   3.86611
   R19        3.85960   0.00026  -0.00660   0.00000  -0.00656   3.85303
   R20        1.81655  -0.00006   0.00013   0.00000   0.00013   1.81668
   R21        2.93176  -0.00088  -0.00369   0.00000  -0.00369   2.92807
   R22        2.81680  -0.00007  -0.00198   0.00000  -0.00198   2.81482
   R23        2.85525   0.00175   0.00127   0.00000   0.00127   2.85652
   R24        2.04846  -0.00048   0.00020   0.00000   0.00020   2.04866
   R25        2.88277  -0.00065  -0.00106   0.00000  -0.00106   2.88171
   R26        2.88512  -0.00167   0.00075   0.00000   0.00075   2.88586
   R27        2.05602  -0.00036   0.00002   0.00000   0.00002   2.05605
   R28        2.05208   0.00021   0.00001   0.00000   0.00001   2.05210
   R29        2.04784  -0.00001  -0.00010   0.00000  -0.00010   2.04774
   R30        2.04902   0.00092   0.00125   0.00000   0.00125   2.05027
   R31        2.04837  -0.00002  -0.00007   0.00000  -0.00007   2.04830
   R32        2.04962   0.00023   0.00216   0.00000   0.00216   2.05178
   R33        2.05674  -0.00146  -0.00106   0.00000  -0.00106   2.05568
   R34        1.91673   0.00079  -0.00060   0.00000  -0.00060   1.91613
   R35        1.91375   0.00253   0.00348   0.00000   0.00348   1.91723
   R36        1.91902   0.00084   0.00023   0.00000   0.00023   1.91925
   R37        2.45984   0.00141  -0.00083   0.00000  -0.00102   2.45882
   R38        2.27995  -0.00033   0.00067   0.00000   0.00067   2.28062
   R39        1.81154  -0.00044  -0.00055   0.00000  -0.00055   1.81099
   R40        4.34401   0.00061  -0.02654   0.00000  -0.02667   4.31735
   R41        3.91489   0.00039   0.00302   0.00000   0.00317   3.91807
   R42        4.31146   0.00040   0.00277   0.00000   0.00277   4.31423
   R43        4.42880   0.00060   0.01696   0.00000   0.01705   4.44585
   R44        4.37531  -0.00021   0.00124   0.00000   0.00124   4.37655
   R45        1.80539  -0.00052  -0.00051   0.00000  -0.00049   1.80490
   R46        1.80360  -0.00013   0.00011   0.00000   0.00011   1.80370
   R47        1.80349   0.00014   0.00023   0.00000   0.00023   1.80372
   R48        1.80313  -0.00006  -0.00012   0.00000  -0.00012   1.80301
    A1        1.96797  -0.00018  -0.00096   0.00000  -0.00096   1.96701
    A2        1.94446  -0.00002   0.00051   0.00000   0.00051   1.94498
    A3        1.90093  -0.00005  -0.00077   0.00000  -0.00077   1.90016
    A4        1.88786   0.00013   0.00123   0.00000   0.00123   1.88909
    A5        1.87711   0.00008  -0.00029   0.00000  -0.00029   1.87682
    A6        1.88250   0.00006   0.00031   0.00000   0.00031   1.88280
    A7        1.91555  -0.00003  -0.00004   0.00000  -0.00004   1.91551
    A8        1.97948   0.00044   0.00475   0.00000   0.00475   1.98423
    A9        1.89475  -0.00019  -0.00136   0.00000  -0.00136   1.89339
   A10        1.91272  -0.00024  -0.00391   0.00000  -0.00391   1.90881
   A11        1.90233   0.00005   0.00167   0.00000   0.00167   1.90401
   A12        1.85688  -0.00003  -0.00115   0.00000  -0.00115   1.85573
   A13        1.93044  -0.00002  -0.00125   0.00000  -0.00125   1.92919
   A14        1.98042  -0.00015   0.00070   0.00000   0.00071   1.98113
   A15        1.91081   0.00013   0.00124   0.00000   0.00124   1.91206
   A16        1.88299   0.00008  -0.00104   0.00000  -0.00104   1.88195
   A17        1.88577  -0.00001  -0.00005   0.00000  -0.00005   1.88573
   A18        1.87021  -0.00003   0.00038   0.00000   0.00038   1.87059
   A19        1.96558   0.00045   0.00647   0.00000   0.00648   1.97206
   A20        1.93921  -0.00119  -0.00804   0.00000  -0.00805   1.93116
   A21        1.89990   0.00033  -0.00061   0.00000  -0.00062   1.89928
   A22        1.85268   0.00033   0.00086   0.00000   0.00084   1.85352
   A23        1.87444  -0.00028  -0.00248   0.00000  -0.00248   1.87196
   A24        1.93097   0.00039   0.00416   0.00000   0.00418   1.93515
   A25        2.13519  -0.00017   0.00017   0.00000   0.00018   2.13537
   A26        2.01134   0.00031   0.00115   0.00000   0.00114   2.01248
   A27        2.13658  -0.00013  -0.00130   0.00000  -0.00131   2.13527
   A28        1.94475  -0.00046  -0.00476   0.00000  -0.00477   1.93998
   A29        1.92177   0.00054   0.00592   0.00000   0.00589   1.92766
   A30        1.96421  -0.00030  -0.00183   0.00000  -0.00176   1.96245
   A31        1.85912  -0.00007   0.00144   0.00000   0.00144   1.86057
   A32        1.93301   0.00039  -0.00092   0.00000  -0.00095   1.93207
   A33        1.83488  -0.00005   0.00080   0.00000   0.00079   1.83568
   A34        1.99763   0.00013   0.00244   0.00000   0.00255   2.00019
   A35        1.93256  -0.00026  -0.00133   0.00000  -0.00133   1.93123
   A36        1.90867   0.00334   0.00756   0.00000   0.00758   1.91625
   A37        1.98204   0.00034  -0.00685   0.00000  -0.00686   1.97519
   A38        1.91918  -0.00117   0.00453   0.00000   0.00453   1.92371
   A39        1.86760  -0.00268  -0.00564   0.00000  -0.00565   1.86196
   A40        1.88069  -0.00166  -0.00473   0.00000  -0.00472   1.87597
   A41        1.90246   0.00168   0.00485   0.00000   0.00485   1.90731
   A42        1.96240  -0.00067  -0.00727   0.00000  -0.00728   1.95512
   A43        1.97460   0.00058  -0.00460   0.00000  -0.00461   1.96999
   A44        1.81073   0.00016   0.00710   0.00000   0.00710   1.81782
   A45        1.94453  -0.00005   0.00651   0.00000   0.00652   1.95104
   A46        1.85517   0.00042   0.00492   0.00000   0.00490   1.86007
   A47        1.90686  -0.00043  -0.00614   0.00000  -0.00614   1.90072
   A48        1.95227  -0.00003   0.00071   0.00000   0.00071   1.95298
   A49        1.89278   0.00046   0.00260   0.00000   0.00260   1.89539
   A50        1.97179  -0.00091  -0.00372   0.00000  -0.00372   1.96806
   A51        1.87266  -0.00011  -0.00022   0.00000  -0.00022   1.87244
   A52        1.90771   0.00057  -0.00252   0.00000  -0.00252   1.90520
   A53        1.86171   0.00006   0.00351   0.00000   0.00351   1.86522
   A54        1.89997  -0.00010   0.00147   0.00000   0.00148   1.90145
   A55        1.98300  -0.00066  -0.00961   0.00000  -0.00961   1.97339
   A56        1.95448  -0.00067   0.00252   0.00000   0.00253   1.95701
   A57        1.85942   0.00051   0.00081   0.00000   0.00082   1.86024
   A58        1.87526   0.00041   0.00296   0.00000   0.00296   1.87822
   A59        1.88645   0.00063   0.00234   0.00000   0.00234   1.88879
   A60        1.93662   0.00003  -0.00136   0.00000  -0.00136   1.93525
   A61        1.97428  -0.00297  -0.00705   0.00000  -0.00705   1.96723
   A62        1.93598   0.00118  -0.00023   0.00000  -0.00023   1.93575
   A63        1.85676   0.00164   0.00644   0.00000   0.00645   1.86320
   A64        1.88977  -0.00002  -0.00004   0.00000  -0.00004   1.88973
   A65        1.86611   0.00025   0.00280   0.00000   0.00281   1.86892
   A66        2.05854   0.00501   0.00413   0.00000   0.00393   2.06247
   A67        2.11011  -0.00481  -0.00374   0.00000  -0.00391   2.10620
   A68        2.11357  -0.00017  -0.00015   0.00000   0.00023   2.11381
   A69        1.97799   0.00247   0.00298   0.00000   0.00387   1.98186
   A70        2.00530  -0.00077   0.05411   0.00000   0.05492   2.06022
   A71        2.17906  -0.00117  -0.01670   0.00000  -0.01558   2.16348
   A72        2.37303   0.00088  -0.00870   0.00000  -0.00767   2.36536
   A73        1.40242   0.00002   0.00000   0.00000  -0.00006   1.40236
   A74        1.68940  -0.00017   0.00583   0.00000   0.00588   1.69528
   A75        1.49772   0.00070  -0.01313   0.00000  -0.01347   1.48425
   A76        1.62502   0.00000  -0.00098   0.00000  -0.00090   1.62413
   A77        1.57141  -0.00026  -0.01946   0.00000  -0.01928   1.55214
   A78        1.44293   0.00065   0.04931   0.00000   0.04918   1.49211
   A79        1.56404  -0.00062  -0.00371   0.00000  -0.00370   1.56035
   A80        1.61929   0.00043   0.01385   0.00000   0.01367   1.63297
   A81        1.60871  -0.00054   0.01696   0.00000   0.01716   1.62588
   A82        1.52933  -0.00021   0.00374   0.00000   0.00328   1.53261
   A83        1.65924  -0.00013  -0.03504   0.00000  -0.03494   1.62430
   A84        1.61697   0.00013  -0.01138   0.00000  -0.01142   1.60555
   A85        2.01012   0.00010   0.02012   0.00000   0.02045   2.03057
   A86        1.99061   0.00047  -0.02760   0.00000  -0.02764   1.96297
   A87        1.85846  -0.00026  -0.00582   0.00000  -0.00614   1.85232
   A88        1.94039   0.00008  -0.00804   0.00000  -0.00808   1.93231
   A89        2.17173  -0.00032   0.00754   0.00000   0.00749   2.17922
   A90        1.85386   0.00024   0.00141   0.00000   0.00136   1.85523
   A91        2.19563   0.00049  -0.02595   0.00000  -0.02545   2.17018
   A92        2.97383  -0.00025  -0.01946   0.00000  -0.01934   2.95449
   A93        3.09182  -0.00016   0.00584   0.00000   0.00582   3.09764
   A94        3.12275   0.00070  -0.01411   0.00000  -0.01437   3.10838
   A95        3.12691   0.00010  -0.00361   0.00000  -0.00319   3.12372
   A96        3.17855  -0.00051  -0.01487   0.00000  -0.01489   3.16366
   A97        3.00799  -0.00008   0.04870   0.00000   0.04859   3.05658
    D1       -2.99990   0.00004  -0.00030   0.00000  -0.00030  -3.00020
    D2        1.13760   0.00007   0.00145   0.00000   0.00145   1.13904
    D3       -0.92228  -0.00004   0.00089   0.00000   0.00089  -0.92139
    D4        1.15669   0.00002  -0.00158   0.00000  -0.00158   1.15510
    D5       -0.98901   0.00005   0.00016   0.00000   0.00016  -0.98884
    D6       -3.04888  -0.00006  -0.00039   0.00000  -0.00039  -3.04927
    D7       -0.91770  -0.00001  -0.00178   0.00000  -0.00178  -0.91948
    D8       -3.06339   0.00002  -0.00004   0.00000  -0.00004  -3.06343
    D9        1.15992  -0.00008  -0.00059   0.00000  -0.00059   1.15933
   D10       -1.03717  -0.00024   0.00185   0.00000   0.00185  -1.03532
   D11        3.12721  -0.00022   0.00362   0.00000   0.00362   3.13083
   D12        1.03894  -0.00018   0.00180   0.00000   0.00180   1.04074
   D13        1.14745   0.00013   0.00514   0.00000   0.00513   1.15258
   D14       -0.97137   0.00014   0.00691   0.00000   0.00691  -0.96445
   D15       -3.05963   0.00018   0.00509   0.00000   0.00509  -3.05454
   D16       -3.11011  -0.00002   0.00252   0.00000   0.00253  -3.10759
   D17        1.05426   0.00000   0.00430   0.00000   0.00430   1.05856
   D18       -1.03401   0.00004   0.00248   0.00000   0.00248  -1.03153
   D19       -0.84256  -0.00009   0.01050   0.00000   0.01050  -0.83206
   D20       -2.91842   0.00000   0.01066   0.00000   0.01066  -2.90776
   D21        1.23413   0.00006   0.01102   0.00000   0.01102   1.24514
   D22       -2.98980  -0.00017   0.01013   0.00000   0.01013  -2.97967
   D23        1.21752  -0.00008   0.01029   0.00000   0.01029   1.22781
   D24       -0.91312  -0.00002   0.01065   0.00000   0.01065  -0.90247
   D25        1.23915  -0.00009   0.01081   0.00000   0.01081   1.24996
   D26       -0.83672   0.00000   0.01097   0.00000   0.01097  -0.82575
   D27       -2.96735   0.00006   0.01133   0.00000   0.01133  -2.95602
   D28       -1.75175   0.00095  -0.00924   0.00000  -0.00925  -1.76100
   D29        1.40332   0.00068  -0.01021   0.00000  -0.01021   1.39310
   D30        0.37392  -0.00003  -0.01475   0.00000  -0.01477   0.35916
   D31       -2.75420  -0.00030  -0.01573   0.00000  -0.01573  -2.76993
   D32        2.43996   0.00046  -0.01072   0.00000  -0.01073   2.42924
   D33       -0.68815   0.00019  -0.01169   0.00000  -0.01170  -0.69985
   D34       -0.40196   0.00015   0.00954   0.00000   0.00954  -0.39243
   D35       -2.46088   0.00018   0.00697   0.00000   0.00697  -2.45391
   D36        1.78146   0.00007   0.00325   0.00000   0.00323   1.78469
   D37       -2.54440   0.00009   0.00584   0.00000   0.00583  -2.53857
   D38        1.67987   0.00012   0.00327   0.00000   0.00326   1.68314
   D39       -0.36097   0.00001  -0.00045   0.00000  -0.00048  -0.36145
   D40        1.71051   0.00003   0.00617   0.00000   0.00617   1.71668
   D41       -0.34841   0.00006   0.00360   0.00000   0.00360  -0.34480
   D42       -2.38925  -0.00005  -0.00012   0.00000  -0.00014  -2.38939
   D43       -0.18956   0.00009   0.02257   0.00000   0.02257  -0.16699
   D44        2.93760   0.00038   0.02363   0.00000   0.02362   2.96122
   D45       -3.13051   0.00017   0.00262   0.00000   0.00262  -3.12789
   D46        0.02457  -0.00010   0.00163   0.00000   0.00164   0.02620
   D47        0.23840  -0.00004   0.00808   0.00000   0.00810   0.24650
   D48       -2.94016   0.00047   0.02295   0.00000   0.02299  -2.91717
   D49        1.69168   0.00051   0.06038   0.00000   0.06029   1.75197
   D50       -1.31631   0.00059   0.01168   0.00000   0.01170  -1.30461
   D51        2.42822  -0.00058  -0.00028   0.00000  -0.00026   2.42796
   D52       -0.75033  -0.00007   0.01459   0.00000   0.01463  -0.73570
   D53       -2.40169  -0.00004   0.05202   0.00000   0.05193  -2.34975
   D54        0.87351   0.00005   0.00332   0.00000   0.00334   0.87685
   D55       -1.85352  -0.00051   0.00140   0.00000   0.00141  -1.85211
   D56        1.25112   0.00000   0.01626   0.00000   0.01630   1.26741
   D57       -0.40024   0.00004   0.05369   0.00000   0.05360  -0.34663
   D58        2.87496   0.00012   0.00500   0.00000   0.00501   2.87997
   D59       -0.03435  -0.00004  -0.01668   0.00000  -0.01667  -0.05103
   D60        3.12192  -0.00014  -0.01307   0.00000  -0.01348   3.10844
   D61       -1.55232  -0.00065   0.00478   0.00000   0.00510  -1.54721
   D62        1.59260   0.00007  -0.01704   0.00000  -0.01695   1.57565
   D63        2.99551  -0.00026   0.03052   0.00000   0.03052   3.02603
   D64       -1.06589  -0.00042   0.02948   0.00000   0.02946  -1.03643
   D65        0.99842  -0.00054   0.02412   0.00000   0.02411   1.02253
   D66       -1.20316  -0.00111   0.02416   0.00000   0.02416  -1.17899
   D67        1.01862  -0.00127   0.02312   0.00000   0.02311   1.04173
   D68        3.08293  -0.00140   0.01775   0.00000   0.01776   3.10069
   D69        0.93372   0.00045   0.02897   0.00000   0.02899   0.96271
   D70       -3.12768   0.00029   0.02793   0.00000   0.02793  -3.09975
   D71       -1.06337   0.00016   0.02257   0.00000   0.02258  -1.04079
   D72       -0.72406   0.00019   0.00186   0.00000   0.00186  -0.72220
   D73       -2.80922   0.00009  -0.00064   0.00000  -0.00065  -2.80986
   D74        1.37725   0.00097   0.00075   0.00000   0.00075   1.37800
   D75       -2.87787  -0.00055   0.00923   0.00000   0.00922  -2.86865
   D76        1.32017  -0.00065   0.00672   0.00000   0.00671   1.32688
   D77       -0.77656   0.00023   0.00811   0.00000   0.00811  -0.76845
   D78        1.36163  -0.00029   0.00883   0.00000   0.00883   1.37046
   D79       -0.72353  -0.00039   0.00632   0.00000   0.00633  -0.71720
   D80       -2.82025   0.00049   0.00772   0.00000   0.00772  -2.81252
   D81        1.25678   0.00034   0.11701   0.00000   0.11695   1.37373
   D82       -1.83802  -0.00051   0.11026   0.00000   0.11033  -1.72770
   D83       -2.91862   0.00288   0.11844   0.00000   0.11837  -2.80025
   D84        0.26976   0.00203   0.11170   0.00000   0.11174   0.38151
   D85       -0.88932   0.00036   0.11232   0.00000   0.11227  -0.77705
   D86        2.29907  -0.00049   0.10558   0.00000   0.10564   2.40471
   D87       -0.91721   0.00024  -0.01075   0.00000  -0.01075  -0.92797
   D88       -2.97899   0.00010  -0.01256   0.00000  -0.01256  -2.99156
   D89        1.24427   0.00027  -0.01638   0.00000  -0.01638   1.22789
   D90        3.12828   0.00005  -0.00391   0.00000  -0.00392   3.12436
   D91        1.06650  -0.00009  -0.00572   0.00000  -0.00573   1.06077
   D92       -0.99342   0.00009  -0.00954   0.00000  -0.00955  -1.00297
   D93        1.05264   0.00035  -0.00313   0.00000  -0.00313   1.04952
   D94       -1.00914   0.00021  -0.00495   0.00000  -0.00494  -1.01408
   D95       -3.06906   0.00038  -0.00876   0.00000  -0.00876  -3.07781
   D96        3.05979   0.00036   0.00404   0.00000   0.00403   3.06383
   D97        0.99102   0.00021   0.00800   0.00000   0.00800   0.99901
   D98       -1.15248   0.00040   0.01024   0.00000   0.01023  -1.14225
   D99       -0.99226  -0.00012  -0.00422   0.00000  -0.00423  -0.99648
   D100      -3.06103  -0.00028  -0.00026   0.00000  -0.00026  -3.06130
   D101       1.07866  -0.00008   0.00197   0.00000   0.00197   1.08063
   D102       1.05226   0.00010   0.00183   0.00000   0.00184   1.05410
   D103      -1.01652  -0.00006   0.00579   0.00000   0.00580  -1.01072
   D104       3.12317   0.00013   0.00803   0.00000   0.00803   3.13121
   D105       0.09122  -0.00024  -0.00876   0.00000  -0.00903   0.08219
   D106      -2.56874  -0.00086  -0.09529   0.00000  -0.09459  -2.66333
   D107      -3.09726   0.00048  -0.00208   0.00000  -0.00249  -3.09975
   D108       0.52596  -0.00014  -0.08861   0.00000  -0.08805   0.43791
   D109       3.00021   0.00095   0.03747   0.00000   0.03808   3.03829
   D110      -0.09311  -0.00005   0.03043   0.00000   0.03116  -0.06194
   D111      -0.24900   0.00025   0.08272   0.00000   0.08244  -0.16657
   D112      -2.84572  -0.00161  -0.02170   0.00000  -0.02195  -2.86767
   D113       0.99283   0.00065   0.10287   0.00000   0.10320   1.09602
   D114      -2.11129   0.00014   0.08816   0.00000   0.08845  -2.02284
   D115      -0.45004   0.00001   0.05483   0.00000   0.05511  -0.39492
   D116       2.55684   0.00004   0.09985   0.00000   0.10024   2.65708
   D117      -2.38814   0.00026  -0.01756   0.00000  -0.01774  -2.40588
   D118       1.73823   0.00013  -0.00236   0.00000  -0.00249   1.73574
   D119      -0.97804   0.00016  -0.01999   0.00000  -0.01972  -0.99775
   D120      -3.13485   0.00003  -0.00480   0.00000  -0.00446  -3.13932
   D121       0.58851  -0.00002  -0.03850   0.00000  -0.03856   0.54995
   D122      -1.56831  -0.00014  -0.02330   0.00000  -0.02330  -1.59162
   D123       2.21139   0.00037  -0.02543   0.00000  -0.02534   2.18606
   D124       0.05458   0.00024  -0.01024   0.00000  -0.01008   0.04449
   D125       2.11776  -0.00008  -0.01925   0.00000  -0.01866   2.09910
   D126      -0.16135   0.00014  -0.02002   0.00000  -0.01974  -0.18109
   D127      -0.06216   0.00007  -0.00458   0.00000  -0.00478  -0.06694
   D128      -2.34127   0.00029  -0.00535   0.00000  -0.00586  -2.34712
   D129      -1.80725  -0.00004   0.00019   0.00000   0.00010  -1.80715
   D130       2.22525  -0.00018  -0.00035   0.00000  -0.00029   2.22496
   D131       3.07415  -0.00002   0.00037   0.00000   0.00035   3.07450
   D132       0.82346  -0.00016  -0.00016   0.00000  -0.00004   0.82342
   D133       1.50245   0.00022   0.01974   0.00000   0.01953   1.52198
   D134      -0.74823   0.00008   0.01921   0.00000   0.01913  -0.72910
   D135      -0.11502  -0.00020   0.00532   0.00000   0.00528  -0.10974
   D136      -2.36570  -0.00034   0.00479   0.00000   0.00488  -2.36082
   D137      -0.36795  -0.00019  -0.00296   0.00000  -0.00319  -0.37115
   D138       1.85726   0.00029  -0.02985   0.00000  -0.03006   1.82720
         Item               Value     Threshold  Converged?
 Maximum Force            0.005008     0.000450     NO 
 RMS     Force            0.000755     0.000300     NO 
 Maximum Displacement     0.755427     0.001800     NO 
 RMS     Displacement     0.187245     0.001200     NO 
 Predicted change in Energy=-2.324538D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Apr 14 22:37:38 2021, MaxMem=  4294967296 cpu:       103.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.794214   -1.429405    1.052132
      2          6           0       -4.086206   -0.138780    0.655958
      3          1           0       -4.107720   -2.195071    1.393921
      4          1           0       -5.372047   -1.834926    0.226361
      5          1           0       -5.479542   -1.218047    1.865972
      6          6           0       -5.118703    0.952555    0.379790
      7          1           0       -5.788924    0.649571   -0.420148
      8          1           0       -4.678354    1.904789    0.101601
      9          1           0       -5.713913    1.122878    1.270362
     10          6           0       -3.158566   -0.290645   -0.573542
     11          1           0       -3.451027    0.173275    1.481358
     12          6           0       -2.250879   -1.492543   -0.482117
     13          7           0       -2.276421    0.881296   -0.706478
     14          1           0       -3.770954   -0.416417   -1.460815
     15          1           0       -2.664625    1.683178   -0.237883
     16          1           0       -2.173388    1.136365   -1.676469
     17          8           0       -1.081895   -1.402323   -0.156585
     18          8           0       -2.800225   -2.626865   -0.788903
     19          1           0       -2.168458   -3.345548   -0.696448
     20          6           0        3.605461   -1.199276    0.815547
     21          6           0        4.764427   -0.318688    0.284303
     22          6           0        5.164595   -0.697180   -1.137680
     23          1           0        5.382686   -1.757094   -1.228503
     24          1           0        6.068688   -0.159086   -1.397087
     25          1           0        4.413941   -0.423903   -1.871825
     26          6           0        4.481764    1.176386    0.414644
     27          1           0        5.607434   -0.574997    0.922596
     28          1           0        5.359388    1.729200    0.099936
     29          1           0        4.272242    1.482334    1.435116
     30          1           0        3.651122    1.492574   -0.212581
     31          7           0        3.362473   -0.899100    2.254148
     32          1           0        4.238179   -0.788930    2.753288
     33          1           0        2.847299   -1.634658    2.726236
     34          6           0        2.298175   -0.959661    0.095450
     35          1           0        3.867823   -2.248547    0.741537
     36          8           0        2.131272   -1.506969   -1.073138
     37          8           0        1.452451   -0.245308    0.576011
     38          1           0        2.852899   -2.081258   -1.333616
     39          1           0        2.825616   -0.043525    2.360264
     40         29           0       -0.376447    0.507503   -0.046237
     41         17           0        0.339807    2.674777   -0.002034
     42          8           0        0.145771    0.248882   -2.325563
     43          8           0       -1.002764    0.584266    2.182116
     44          1           0       -0.734523    1.409381    2.579958
     45          1           0       -0.816345   -0.095897    2.824731
     46          1           0        0.721057   -0.480219   -2.548489
     47          1           0        0.550111    1.029161   -2.697992
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524447   0.000000
     3  H    1.083668   2.184807   0.000000
     4  H    1.086386   2.171370   1.758244   0.000000
     5  H    1.084750   2.137834   1.749086   1.755112   0.000000
     6  C    2.496211   1.527524   3.458047   2.803172   2.655269
     7  H    2.734812   2.163042   3.769520   2.600862   2.968174
     8  H    3.468974   2.198665   4.336423   3.805554   3.675189
     9  H    2.721694   2.149116   3.688347   3.155220   2.426851
    10  C    2.571951   1.547659   2.898040   2.814986   3.492596
    11  H    2.134706   1.087252   2.459259   3.049296   2.489694
    12  C    2.970936   2.548787   2.731469   3.218829   4.001642
    13  N    3.843348   2.484373   4.150827   4.222671   4.613537
    14  H    2.896223   2.158054   3.380316   2.724377   3.824839
    15  H    3.985908   2.477777   4.448159   4.463487   4.557090
    16  H    4.571342   3.274918   4.926195   4.762432   5.387281
    17  O    3.904234   3.358966   3.491151   4.328880   4.843965
    18  O    2.966363   3.151498   2.580835   2.876143   4.026397
    19  H    3.691034   3.973679   3.074733   3.660129   4.696332
    20  C    8.406157   7.766072   7.798672   9.019249   9.145547
    21  C    9.653541   8.860260   9.136031  10.249412  10.404298
    22  C   10.222978   9.439611   9.727718  10.685312  11.072076
    23  H   10.434460   9.789282   9.855797  10.852971  11.307269
    24  H   11.207810  10.360370  10.746824  11.676234  12.047014
    25  H    9.713427   8.872626   9.296281  10.107370  10.605791
    26  C    9.656102   8.671679   9.279275  10.305389  10.347332
    27  H   10.437484   9.707113   9.860578  11.073444  11.145604
    28  H   10.676099   9.644572  10.329590  11.308522  11.370468
    29  H    9.530243   8.549781   9.151436  10.270230  10.127931
    30  H    9.025583   7.954994   8.739520   9.627175   9.748685
    31  N    8.261816   7.656051   7.630421   9.015516   8.856277
    32  H    9.213482   8.609116   8.571997   9.991792   9.767577
    33  H    7.825437   7.388991   7.103620   8.593435   8.381521
    34  C    7.172020   6.461295   6.651898   7.721109   7.980876
    35  H    8.706224   8.229521   8.002359   9.263460   9.470983
    36  O    7.244662   6.596874   6.744248   7.622076   8.163720
    37  O    6.375703   5.540259   5.948618   7.015904   7.117776
    38  H    8.037103   7.475480   7.476805   8.375198   8.967277
    39  H    7.854532   7.119481   7.323532   8.658195   8.402349
    40  Cu   4.947190   3.830545   4.827045   5.524247   5.716261
    41  Cl   6.656857   5.285703   6.741261   7.281130   7.246264
    42  O    6.215217   5.191280   6.156270   6.426577   7.166937
    43  O    4.439237   3.515618   4.241075   5.363590   4.836301
    44  H    5.184019   4.163215   5.077127   6.129566   5.470682
    45  H    4.554535   3.923952   4.157751   5.525411   4.891200
    46  H    6.654595   5.787473   6.465323   6.830882   7.647175
    47  H    6.976373   5.840249   6.988191   7.199083   7.889007
                    6          7          8          9         10
     6  C    0.000000
     7  H    1.086691   0.000000
     8  H    1.085379   1.755323   0.000000
     9  H    1.084621   1.757120   1.746359   0.000000
    10  C    2.509288   2.797556   2.754179   3.453668   0.000000
    11  H    2.145198   3.050959   2.531443   2.463111   2.126821
    12  C    3.865981   4.136455   4.216068   4.680194   1.508912
    13  N    3.043620   3.531764   2.733095   3.972733   1.472854
    14  H    2.660515   2.508291   2.941516   3.688339   1.085399
    15  H    2.633977   3.295878   2.054134   3.447738   2.062189
    16  H    3.596786   3.858421   3.166522   4.606443   2.055087
    17  O    4.704144   5.141582   4.892665   5.465199   2.392122
    18  O    4.421926   4.450094   4.985605   5.175975   2.373334
    19  H    5.323150   5.398620   5.873883   6.033691   3.213698
    20  C    8.996183   9.653997   8.875051   9.615091   6.964714
    21  C    9.965011  10.621064   9.702750  10.622901   7.969348
    22  C   10.524759  11.059302  10.256203  11.289517   8.352157
    23  H   10.963940  11.456454  10.789026  11.733416   8.690940
    24  H   11.382036  11.925238  11.045567  12.148596   9.264866
    25  H    9.891194  10.361379   9.590988  10.716310   7.684150
    26  C    9.603139  10.318016   9.194364  10.231664   7.842406
    27  H   10.847952  11.540343  10.612295  11.453236   8.897305
    28  H   10.510561  11.212535  10.039278  11.151480   8.780028
    29  H    9.464895  10.264627   9.059245   9.993981   7.899055
    30  H    8.806382   9.479884   8.345586   9.488923   7.048547
    31  N    8.881002   9.659105   8.783517   9.350776   7.133723
    32  H    9.809052  10.615214   9.684634  10.241982   8.125756
    33  H    8.698084   9.471102   8.720771   9.111417   6.983217
    34  C    7.664692   8.261758   7.541689   8.361275   5.538154
    35  H    9.546495  10.148959   9.523490  10.171323   7.411677
    36  O    7.792457   8.234474   7.706563   8.599709   5.450819
    37  O    6.682324   7.364147   6.514197   7.328767   4.752369
    38  H    8.699782   9.108949   8.641075   9.509860   6.318363
    39  H    8.247827   9.078622   8.075088   8.687458   6.669237
    40  Cu   4.782109   5.427237   4.525558   5.531787   2.941985
    41  Cl   5.736477   6.468201   5.077949   6.377688   4.621576
    42  O    5.960602   6.245940   5.648481   6.930400   3.778798
    43  O    4.508322   5.448245   4.425188   4.828697   3.606466
    44  H    4.926507   5.926628   4.684175   5.156690   4.325579
    45  H    5.058386   5.984271   5.131597   5.280875   4.131849
    46  H    6.688084   6.941622   6.470308   7.652606   4.357503
    47  H    6.450897   6.746557   5.995106   7.415835   4.473194
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.840870   0.000000
    13  N    2.582173   2.384555   0.000000
    14  H    3.017694   2.103931   2.118186   0.000000
    15  H    2.419509   3.211860   1.006627   2.669800   0.000000
    16  H    3.540025   2.888536   1.008246   2.238271   1.615503
    17  O    3.283010   1.216813   2.635184   3.147073   3.468712
    18  O    3.663115   1.297145   3.548008   2.505965   4.347239
    19  H    4.332429   1.867179   4.228235   3.425210   5.073910
    20  C    7.219503   6.005552   6.421984   7.759265   6.980847
    21  C    8.316769   7.154009   7.210767   8.712504   7.711741
    22  C    9.046877   7.486762   7.618808   8.945796   8.232400
    23  H    9.439499   7.674528   8.117607   9.254216   8.807724
    24  H    9.950923   8.475285   8.438020   9.843212   9.000469
    25  H    8.570775   6.891524   6.915383   8.195211   7.564103
    26  C    8.066801   7.297660   6.856899   8.611720   7.193991
    27  H    9.106472   8.035433   8.181066   9.677807   8.652920
    28  H    9.052769   8.284598   7.724948   9.508037   8.031252
    29  H    7.833560   7.421373   6.916117   8.756979   7.138585
    30  H    7.419602   6.619455   5.979411   7.764634   6.318673
    31  N    6.940531   6.272881   6.613036   8.057277   7.014577
    32  H    7.852867   7.284970   7.563045   9.057794   7.918783
    33  H    6.669876   6.025375   6.660785   7.925704   7.083455
    34  C    6.021428   4.616431   4.995912   6.288990   5.632503
    35  H    7.744554   6.285490   7.045878   8.158307   7.687041
    36  O    6.364804   4.421850   5.026530   6.014638   5.820250
    37  O    5.003894   4.048442   4.101037   5.609091   4.618636
    38  H    7.262676   5.207703   5.956505   6.831054   6.768654
    39  H    6.341586   5.995797   6.024200   7.632459   6.314634
    40  Cu   3.449391   2.775548   2.045860   3.791746   2.579670
    41  Cl   4.777906   4.930384   3.249225   5.346202   3.172618
    42  O    5.237874   3.489239   2.981342   4.065851   3.783377
    43  O    2.579528   3.601259   3.170868   4.683502   3.134610
    44  H    3.180294   4.482946   3.668376   5.374133   3.426439
    45  H    2.969621   3.865715   3.944130   5.215204   3.995102
    46  H    5.837209   3.758603   3.772480   4.622258   4.634871
    47  H    5.848813   4.372029   3.460820   4.721430   4.100537
                   16         17         18         19         20
    16  H    0.000000
    17  O    3.153782   0.000000
    18  O    3.916963   2.202723   0.000000
    19  H    4.587812   2.290894   0.961345   0.000000
    20  C    6.712709   4.791406   6.756115   6.342772   0.000000
    21  C    7.354936   5.962225   7.981442   7.628148   1.549469
    22  C    7.582755   6.362264   8.202663   7.809110   2.549135
    23  H    8.103520   6.562444   8.240739   7.734730   2.765470
    24  H    8.347937   7.363105   9.225911   8.859741   3.470623
    25  H    6.772407   5.839826   7.620364   7.296951   2.911496
    26  C    6.976059   6.158761   8.303048   8.118366   2.563669
    27  H    8.380041   6.826142   8.822025   8.412000   2.099780
    28  H    7.762073   7.166754   9.292181   9.113493   3.487739
    29  H    7.165739   6.286616   8.476531   8.326742   2.831871
    30  H    6.016209   5.548424   7.676054   7.583473   2.881872
    31  N    7.087921   5.081070   7.086902   6.729214   1.489537
    32  H    8.027309   6.094817   8.090998   7.712455   2.079316
    33  H    7.229777   4.878852   6.725712   6.308703   2.101214
    34  C    5.246703   3.418236   5.436481   5.125463   1.511606
    35  H    7.334890   5.101218   6.851878   6.301421   1.084104
    36  O    5.087369   3.342971   5.065038   4.691475   2.415583
    37  O    4.486580   2.880675   5.061626   4.933723   2.367041
    38  H    5.977809   4.162806   5.705454   5.217129   2.441955
    39  H    6.532793   4.842468   6.945573   6.722174   2.080882
    40  Cu   2.506416   2.038938   4.031193   4.298846   4.417166
    41  Cl   3.389188   4.320632   6.211793   6.558805   5.132369
    42  O    2.566602   2.989667   4.394330   4.574888   4.892156
    43  O    4.069872   3.069579   4.729607   5.008834   5.126819
    44  H    4.501338   3.938910   5.648684   5.949820   5.362247
    45  H    4.860127   3.265809   4.837347   4.978669   4.980626
    46  H    3.428057   3.134026   4.483711   4.470958   4.489272
    47  H    2.910747   3.877410   5.313746   5.525838   5.161982
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.524935   0.000000
    23  H    2.177116   1.085923   0.000000
    24  H    2.133926   1.083615   1.747182   0.000000
    25  H    2.186962   1.084956   1.769104   1.741750   0.000000
    26  C    1.527133   2.527096   3.480933   2.753939   2.791678
    27  H    1.088013   2.110870   2.464770   2.401388   3.042375
    28  H    2.140518   2.730743   3.730889   2.511933   3.068805
    29  H    2.193239   3.487958   4.338414   3.734012   3.819644
    30  H    2.183349   2.818055   3.819784   3.158427   2.647238
    31  N    2.486491   3.846155   4.116584   4.604642   4.284279
    32  H    2.567869   4.000787   4.254632   4.579637   4.642823
    33  H    3.371972   4.602018   4.699270   5.436584   5.006243
    34  C    2.555174   3.131432   3.450067   4.133443   2.938312
    35  H    2.176537   2.760400   2.533257   3.712595   3.233764
    36  O    3.191891   3.140219   3.264720   4.174324   2.649814
    37  O    3.325607   4.113506   4.581322   5.020975   3.846326
    38  H    3.062394   2.701481   2.552637   3.747009   2.339519
    39  H    2.853825   4.258368   4.728020   4.964731   4.536303
    40  Cu   5.217320   5.774569   6.300298   6.618829   5.210384
    41  Cl   5.349774   5.994861   6.824685   6.541943   5.449450
    42  O    5.335309   5.243538   5.714259   6.009114   4.344628
    43  O    6.138201   7.120355   7.608433   7.960446   6.840434
    44  H    6.204410   7.284093   7.870907   8.034964   7.048828
    45  H    6.135831   7.199575   7.590538   8.076597   7.037125
    46  H    4.939600   4.667170   5.010345   5.479599   3.754788
    47  H    5.335846   5.168006   5.768570   5.793011   4.209885
                   26         27         28         29         30
    26  C    0.000000
    27  H    2.143010   0.000000
    28  H    1.083913   2.459191   0.000000
    29  H    1.085757   2.505598   1.739406   0.000000
    30  H    1.087820   3.064415   1.752664   1.760910   0.000000
    31  N    2.990691   2.630194   3.941606   2.677633   3.447924
    32  H    3.064484   2.296097   3.826012   2.626286   3.787648
    33  H    3.989600   3.463285   4.952129   3.662389   4.366046
    34  C    3.071261   3.432686   4.074435   3.413940   2.817589
    35  H    3.494846   2.420702   4.296380   3.816291   3.866948
    36  O    3.865062   4.115244   4.719071   4.450958   3.470989
    37  O    3.350223   4.182427   4.403349   3.416728   2.911403
    38  H    4.040032   3.866107   4.780915   4.730708   3.829642
    39  H    2.831333   3.176140   3.830357   2.297144   3.108149
    40  Cu   4.925650   6.157700   5.866320   4.975441   4.149620
    41  Cl   4.424319   6.258104   5.108885   4.353317   3.522320
    42  O    5.212469   6.407736   5.937692   5.717681   4.277727
    43  O    5.792635   6.828250   6.791416   5.402798   5.312086
    44  H    5.652656   6.848724   6.586998   5.136505   5.199911
    45  H    5.957951   6.716591   6.992508   5.505957   5.630876
    46  H    5.066301   5.994505   5.780121   5.686092   4.234815
    47  H    5.016779   6.423278   5.607816   5.580521   4.001036
                   31         32         33         34         35
    31  N    0.000000
    32  H    1.013972   0.000000
    33  H    1.014553   1.628046   0.000000
    34  C    2.407566   3.294976   2.770955   0.000000
    35  H    2.089109   2.512924   2.314598   2.131302   0.000000
    36  O    3.599471   4.426756   3.868364   1.301153   2.618891
    37  O    2.625218   3.577197   2.915366   1.206850   3.142353
    38  H    3.811720   4.504652   4.084346   1.899455   2.316099
    39  H    1.015621   1.644820   1.632823   2.499376   2.927216
    40  Cu   4.609753   5.550932   4.761092   3.053890   5.121545
    41  Cl   5.196101   5.897997   5.683502   4.129630   6.102369
    42  O    5.713037   6.604512   6.030477   3.457561   5.431199
    43  O    4.610950   5.447879   4.476904   4.199295   5.815730
    44  H    4.713875   5.439703   4.702873   4.580654   6.159692
    45  H    4.293394   5.102315   3.974893   4.230283   5.560129
    46  H    5.497078   6.369795   5.803134   3.115699   4.883993
    47  H    6.012593   6.828159   6.464926   3.848956   5.794907
                   36         37         38         39         40
    36  O    0.000000
    37  O    2.184554   0.000000
    38  H    0.958333   2.996438   0.000000
    39  H    3.796318   2.260499   4.218750   0.000000
    40  Cu   3.376577   2.073351   4.334478   4.043276   0.000000
    41  Cl   4.673715   3.177894   5.541535   4.375940   2.282992
    42  O    2.931518   3.220368   3.707028   5.405927   2.352642
    43  O    4.979169   3.048909   5.859311   3.883600   2.315972
    44  H    5.482972   3.396565   6.353755   3.851465   2.799733
    45  H    5.086546   3.197890   5.890404   3.671832   2.966489
    46  H    2.284641   3.217549   2.929845   5.358705   2.905404
    47  H    3.401791   3.627339   4.103543   5.649295   2.856999
                   41         42         43         44         45
    41  Cl   0.000000
    42  O    3.364729   0.000000
    43  O    3.308057   4.663774   0.000000
    44  H    3.069542   5.117207   0.954488   0.000000
    45  H    4.123580   5.250721   0.954110   1.527242   0.000000
    46  H    4.072319   0.955112   5.146194   5.655994   5.602035
    47  H    3.165513   0.954479   5.140507   5.445329   5.799433
                   46         47
    46  H    0.000000
    47  H    1.526369   0.000000
 Stoichiometry    C10H27ClCuN2O6(2+,2)
 Framework group  C1[X(C10H27ClCuN2O6)]
 Deg. of freedom   135
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.35D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.820058   -1.223722    1.150361
      2          6           0       -4.107730    0.007737    0.602605
      3          1           0       -4.135907   -1.946320    1.579461
      4          1           0       -5.401312   -1.721926    0.379536
      5          1           0       -5.502759   -0.914352    1.934513
      6          6           0       -5.136428    1.062959    0.200589
      7          1           0       -5.809600    0.670026   -0.556602
      8          1           0       -4.692859    1.973564   -0.189402
      9          1           0       -5.729009    1.340308    1.065648
     10          6           0       -3.183384   -0.292924   -0.601736
     11          1           0       -3.469506    0.412849    1.384060
     12          6           0       -2.280341   -1.479323   -0.369824
     13          7           0       -2.296825    0.851194   -0.874322
     14          1           0       -3.798201   -0.520512   -1.466777
     15          1           0       -2.680780    1.704669   -0.503568
     16          1           0       -2.194877    0.988893   -1.867904
     17          8           0       -1.110298   -1.356074   -0.059269
     18          8           0       -2.834910   -2.639694   -0.538876
     19          1           0       -2.205839   -3.345003   -0.362832
     20          6           0        3.579940   -1.059009    0.874001
     21          6           0        4.741279   -0.252634    0.240042
     22          6           0        5.136828   -0.798922   -1.127634
     23          1           0        5.350457   -1.863040   -1.092374
     24          1           0        6.042511   -0.299268   -1.450598
     25          1           0        4.385684   -0.611523   -1.887763
     26          6           0        4.464915    1.248530    0.192475
     27          1           0        5.584635   -0.434954    0.902826
     28          1           0        5.344068    1.756348   -0.187101
     29          1           0        4.258846    1.674322    1.169770
     30          1           0        3.634189    1.491567   -0.466448
     31          7           0        3.341291   -0.589180    2.267209
     32          1           0        4.218516   -0.424270    2.748270
     33          1           0        2.824191   -1.261310    2.824135
     34          6           0        2.272064   -0.901001    0.132755
     35          1           0        3.837919   -2.110754    0.924618
     36          8           0        2.100420   -1.582424   -0.962326
     37          8           0        1.430268   -0.131072    0.526549
     38          1           0        2.819164   -2.186632   -1.154010
     39          1           0        2.808110    0.275217    2.271924
     40         29           0       -0.396937    0.550332   -0.177579
     41         17           0        0.328121    2.704469   -0.392141
     42          8           0        0.119277    0.020792   -2.410969
     43          8           0       -1.018093    0.893695    2.026960
     44          1           0       -0.745670    1.759050    2.323599
     45          1           0       -0.833013    0.293826    2.745450
     46          1           0        0.691141   -0.732053   -2.546745
     47          1           0        0.525940    0.749627   -2.874062
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4807543      0.1494115      0.1391761
 Leave Link  202 at Wed Apr 14 22:37:38 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   699 symmetry adapted cartesian basis functions of A   symmetry.
 There are   673 symmetry adapted basis functions of A   symmetry.
   673 basis functions,  1038 primitive gaussians,   699 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2626.1979420483 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   47 NActive=   47 NUniq=   47 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   47.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      47
 GePol: Total number of spheres                      =      47
 GePol: Number of exposed spheres                    =      47 (100.00%)
 GePol: Number of points                             =    3170
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.16D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     224
 GePol: Fraction of low-weight points (<1% of avg)   =       7.07%
 GePol: Cavity surface area                          =    417.899 Ang**2
 GePol: Cavity volume                                =    461.486 Ang**3
 Leave Link  301 at Wed Apr 14 22:37:38 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   673 RedAO= T EigKep=  1.75D-06  NBF=   673
 NBsUse=   673 1.00D-06 EigRej= -1.00D+00 NBFU=   673
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   673   673   673   673   673 MxSgAt=    47 MxSgA2=    47.
 Leave Link  302 at Wed Apr 14 22:37:44 2021, MaxMem=  4294967296 cpu:        78.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Apr 14 22:37:44 2021, MaxMem=  4294967296 cpu:         4.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-27045.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999033    0.043957   -0.000269   -0.000324 Ang=   5.04 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997727   -0.067370    0.000631    0.001263 Ang=  -7.73 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.61D-01
 Max alpha theta=  7.930 degrees.
 Max  beta theta=  7.933 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Leave Link  401 at Wed Apr 14 22:37:55 2021, MaxMem=  4294967296 cpu:       160.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1500776 IEndB=     1500776 NGot=  4294967296 MDV=  4293972461
 LenX=  4293972461 LenY=  4293483161
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    30146700.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.99D-15 for   3155.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.26D-15 for   1817   1348.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.99D-15 for   3155.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.54D-10 for   1888   1830.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.77D-15 for   1194.
 Iteration    2 A*A^-1 deviation from orthogonality  is 5.48D-15 for   2412    198.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    982.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.02D-16 for   2980    248.
 E= -3058.38391382213    
 DIIS: error= 1.00D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3058.38391382213     IErMin= 1 ErrMin= 1.00D-03
 ErrMax= 1.00D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-03 BMatP= 2.24D-03
 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.00D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   108.286 Goal=   None    Shift=    0.000
 Gap=   325.080 Goal=   None    Shift=    0.000
 GapD=  108.286 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=9.32D-04 MaxDP=1.99D-01              OVMax= 5.91D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.52D-04    CP:  1.02D+00
 E= -3058.38449249108     Delta-E=       -0.000578668953 Rises=F Damp=F
 DIIS: error= 9.40D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3058.38449249108     IErMin= 2 ErrMin= 9.40D-05
 ErrMax= 9.40D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-05 BMatP= 2.24D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.981D-02 0.990D+00
 Coeff:      0.981D-02 0.990D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.86D-05 MaxDP=1.80D-02 DE=-5.79D-04 OVMax= 9.73D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.11D-05    CP:  1.02D+00  1.02D+00
 E= -3058.38449618341     Delta-E=       -0.000003692328 Rises=F Damp=F
 DIIS: error= 9.12D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3058.38449618341     IErMin= 3 ErrMin= 9.12D-05
 ErrMax= 9.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-05 BMatP= 7.10D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.254D-01 0.518D+00 0.508D+00
 Coeff:     -0.254D-01 0.518D+00 0.508D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.29D-05 MaxDP=1.21D-02 DE=-3.69D-06 OVMax= 5.17D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.22D-05    CP:  1.02D+00  1.04D+00  6.26D-01
 E= -3058.38450943173     Delta-E=       -0.000013248317 Rises=F Damp=F
 DIIS: error= 1.15D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3058.38450943173     IErMin= 4 ErrMin= 1.15D-05
 ErrMax= 1.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-07 BMatP= 7.10D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.580D-02 0.748D-01 0.112D+00 0.820D+00
 Coeff:     -0.580D-02 0.748D-01 0.112D+00 0.820D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.80D-06 MaxDP=9.04D-04 DE=-1.32D-05 OVMax= 8.25D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.03D-06    CP:  1.02D+00  1.04D+00  6.53D-01  1.08D+00
 E= -3058.38450953698     Delta-E=       -0.000000105254 Rises=F Damp=F
 DIIS: error= 6.92D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3058.38450953698     IErMin= 5 ErrMin= 6.92D-06
 ErrMax= 6.92D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-07 BMatP= 6.33D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.586D-05-0.217D-01-0.813D-03 0.419D+00 0.604D+00
 Coeff:      0.586D-05-0.217D-01-0.813D-03 0.419D+00 0.604D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.67D-06 MaxDP=5.59D-04 DE=-1.05D-07 OVMax= 5.91D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.35D-07    CP:  1.02D+00  1.04D+00  6.63D-01  1.12D+00  8.53D-01
 E= -3058.38450959438     Delta-E=       -0.000000057398 Rises=F Damp=F
 DIIS: error= 3.84D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3058.38450959438     IErMin= 6 ErrMin= 3.84D-06
 ErrMax= 3.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-08 BMatP= 2.67D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.466D-03-0.159D-01-0.926D-02 0.119D+00 0.263D+00 0.643D+00
 Coeff:      0.466D-03-0.159D-01-0.926D-02 0.119D+00 0.263D+00 0.643D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.72D-07 MaxDP=1.29D-04 DE=-5.74D-08 OVMax= 5.20D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.64D-07    CP:  1.02D+00  1.04D+00  6.64D-01  1.13D+00  8.79D-01
                    CP:  1.10D+00
 E= -3058.38450960787     Delta-E=       -0.000000013493 Rises=F Damp=F
 DIIS: error= 3.57D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3058.38450960787     IErMin= 7 ErrMin= 3.57D-06
 ErrMax= 3.57D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 2.57D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.160D-03-0.158D-02-0.306D-02-0.361D-01-0.186D-01 0.220D+00
 Coeff-Com:  0.839D+00
 Coeff:      0.160D-03-0.158D-02-0.306D-02-0.361D-01-0.186D-01 0.220D+00
 Coeff:      0.839D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.13D-07 MaxDP=2.70D-05 DE=-1.35D-08 OVMax= 6.82D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.88D-07    CP:  1.02D+00  1.04D+00  6.65D-01  1.14D+00  8.96D-01
                    CP:  1.17D+00  9.39D-01
 E= -3058.38450962191     Delta-E=       -0.000000014043 Rises=F Damp=F
 DIIS: error= 3.29D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3058.38450962191     IErMin= 8 ErrMin= 3.29D-06
 ErrMax= 3.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-09 BMatP= 1.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.142D-03 0.654D-02 0.299D-02-0.677D-01-0.125D+00-0.215D+00
 Coeff-Com:  0.326D+00 0.107D+01
 Coeff:     -0.142D-03 0.654D-02 0.299D-02-0.677D-01-0.125D+00-0.215D+00
 Coeff:      0.326D+00 0.107D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.30D-07 MaxDP=2.93D-05 DE=-1.40D-08 OVMax= 1.00D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.48D-07    CP:  1.02D+00  1.04D+00  6.65D-01  1.14D+00  9.15D-01
                    CP:  1.27D+00  1.09D+00  1.68D+00
 E= -3058.38450964047     Delta-E=       -0.000000018559 Rises=F Damp=F
 DIIS: error= 2.92D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3058.38450964047     IErMin= 9 ErrMin= 2.92D-06
 ErrMax= 2.92D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-09 BMatP= 8.48D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.371D-03 0.834D-02 0.735D-02-0.694D-02-0.824D-01-0.500D+00
 Coeff-Com: -0.937D+00 0.822D+00 0.169D+01
 Coeff:     -0.371D-03 0.834D-02 0.735D-02-0.694D-02-0.824D-01-0.500D+00
 Coeff:     -0.937D+00 0.822D+00 0.169D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.16D-07 MaxDP=7.36D-05 DE=-1.86D-08 OVMax= 2.43D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.93D-07    CP:  1.02D+00  1.04D+00  6.65D-01  1.14D+00  9.32D-01
                    CP:  1.38D+00  1.53D+00  3.00D+00  3.00D+00
 E= -3058.38450967565     Delta-E=       -0.000000035181 Rises=F Damp=F
 DIIS: error= 1.92D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3058.38450967565     IErMin=10 ErrMin= 1.92D-06
 ErrMax= 1.92D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-09 BMatP= 6.69D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-04-0.388D-02-0.427D-03 0.771D-01 0.104D+00 0.205D-01
 Coeff-Com: -0.955D+00-0.866D+00 0.815D+00 0.181D+01
 Coeff:     -0.108D-04-0.388D-02-0.427D-03 0.771D-01 0.104D+00 0.205D-01
 Coeff:     -0.955D+00-0.866D+00 0.815D+00 0.181D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.44D-07 MaxDP=1.18D-04 DE=-3.52D-08 OVMax= 3.93D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.14D-07    CP:  1.02D+00  1.04D+00  6.64D-01  1.14D+00  9.15D-01
                    CP:  1.44D+00  1.80D+00  3.00D+00  3.00D+00  3.00D+00
 E= -3058.38450970469     Delta-E=       -0.000000029037 Rises=F Damp=F
 DIIS: error= 7.25D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3058.38450970469     IErMin=11 ErrMin= 7.25D-07
 ErrMax= 7.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-10 BMatP= 3.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.827D-04-0.352D-02-0.200D-02 0.322D-01 0.587D-01 0.129D+00
 Coeff-Com: -0.174D+00-0.472D+00-0.121D+00 0.731D+00 0.822D+00
 Coeff:      0.827D-04-0.352D-02-0.200D-02 0.322D-01 0.587D-01 0.129D+00
 Coeff:     -0.174D+00-0.472D+00-0.121D+00 0.731D+00 0.822D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.31D-07 MaxDP=2.69D-05 DE=-2.90D-08 OVMax= 8.78D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.56D-07    CP:  1.02D+00  1.04D+00  6.64D-01  1.14D+00  9.10D-01
                    CP:  1.43D+00  1.82D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.22D+00
 E= -3058.38450970649     Delta-E=       -0.000000001803 Rises=F Damp=F
 DIIS: error= 4.86D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3058.38450970649     IErMin=12 ErrMin= 4.86D-07
 ErrMax= 4.86D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-10 BMatP= 5.91D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-04 0.203D-03-0.175D-03-0.857D-02-0.104D-01 0.144D-01
 Coeff-Com:  0.127D+00 0.101D+00-0.165D+00-0.202D+00 0.894D-01 0.105D+01
 Coeff:      0.121D-04 0.203D-03-0.175D-03-0.857D-02-0.104D-01 0.144D-01
 Coeff:      0.127D+00 0.101D+00-0.165D+00-0.202D+00 0.894D-01 0.105D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.17D-08 MaxDP=1.37D-05 DE=-1.80D-09 OVMax= 1.71D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.89D-08    CP:  1.02D+00  1.04D+00  6.64D-01  1.14D+00  9.09D-01
                    CP:  1.44D+00  1.81D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.25D+00  1.37D+00
 E= -3058.38450970676     Delta-E=       -0.000000000263 Rises=F Damp=F
 DIIS: error= 4.13D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3058.38450970676     IErMin=13 ErrMin= 4.13D-07
 ErrMax= 4.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-11 BMatP= 1.26D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-04 0.751D-03 0.361D-03-0.833D-02-0.146D-01-0.208D-01
 Coeff-Com:  0.562D-01 0.125D+00-0.202D-01-0.185D+00-0.143D+00 0.258D+00
 Coeff-Com:  0.951D+00
 Coeff:     -0.135D-04 0.751D-03 0.361D-03-0.833D-02-0.146D-01-0.208D-01
 Coeff:      0.562D-01 0.125D+00-0.202D-01-0.185D+00-0.143D+00 0.258D+00
 Coeff:      0.951D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.53D-08 MaxDP=1.90D-05 DE=-2.63D-10 OVMax= 8.36D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.66D-08    CP:  1.02D+00  1.04D+00  6.64D-01  1.14D+00  9.05D-01
                    CP:  1.43D+00  1.78D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.27D+00  1.53D+00  1.45D+00
 E= -3058.38450970690     Delta-E=       -0.000000000142 Rises=F Damp=F
 DIIS: error= 3.85D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3058.38450970690     IErMin=14 ErrMin= 3.85D-07
 ErrMax= 3.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-11 BMatP= 8.42D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.876D-05 0.286D-04 0.163D-03 0.322D-02 0.262D-02-0.104D-01
 Coeff-Com: -0.642D-01-0.244D-01 0.830D-01 0.745D-01-0.744D-01-0.511D+00
 Coeff-Com:  0.208D+00 0.131D+01
 Coeff:     -0.876D-05 0.286D-04 0.163D-03 0.322D-02 0.262D-02-0.104D-01
 Coeff:     -0.642D-01-0.244D-01 0.830D-01 0.745D-01-0.744D-01-0.511D+00
 Coeff:      0.208D+00 0.131D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.67D-08 MaxDP=9.69D-06 DE=-1.42D-10 OVMax= 1.08D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.89D-08    CP:  1.02D+00  1.04D+00  6.64D-01  1.14D+00  9.03D-01
                    CP:  1.44D+00  1.77D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.28D+00  1.69D+00  2.03D+00  1.60D+00
 E= -3058.38450970721     Delta-E=       -0.000000000307 Rises=F Damp=F
 DIIS: error= 3.44D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3058.38450970721     IErMin=15 ErrMin= 3.44D-07
 ErrMax= 3.44D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-11 BMatP= 6.80D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.181D-04-0.115D-02-0.526D-03 0.133D-01 0.228D-01 0.313D-01
 Coeff-Com: -0.979D-01-0.205D+00 0.514D-01 0.303D+00 0.212D+00-0.559D+00
 Coeff-Com: -0.144D+01 0.394D+00 0.227D+01
 Coeff:      0.181D-04-0.115D-02-0.526D-03 0.133D-01 0.228D-01 0.313D-01
 Coeff:     -0.979D-01-0.205D+00 0.514D-01 0.303D+00 0.212D+00-0.559D+00
 Coeff:     -0.144D+01 0.394D+00 0.227D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.07D-07 MaxDP=2.25D-05 DE=-3.07D-10 OVMax= 2.70D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.68D-08    CP:  1.02D+00  1.04D+00  6.64D-01  1.14D+00  8.99D-01
                    CP:  1.44D+00  1.73D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.31D+00  1.99D+00  3.00D+00  3.00D+00  3.00D+00
 E= -3058.38450970775     Delta-E=       -0.000000000544 Rises=F Damp=F
 DIIS: error= 2.32D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3058.38450970775     IErMin=16 ErrMin= 2.32D-07
 ErrMax= 2.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-11 BMatP= 5.33D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.207D-04-0.827D-03-0.515D-03 0.650D-02 0.136D-01 0.285D-01
 Coeff-Com: -0.122D-01-0.129D+00-0.255D-01 0.145D+00 0.216D+00 0.787D-01
 Coeff-Com: -0.113D+01-0.917D+00 0.145D+01 0.128D+01
 Coeff:      0.207D-04-0.827D-03-0.515D-03 0.650D-02 0.136D-01 0.285D-01
 Coeff:     -0.122D-01-0.129D+00-0.255D-01 0.145D+00 0.216D+00 0.787D-01
 Coeff:     -0.113D+01-0.917D+00 0.145D+01 0.128D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.13D-07 MaxDP=2.78D-05 DE=-5.44D-10 OVMax= 2.87D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.75D-08    CP:  1.02D+00  1.04D+00  6.64D-01  1.14D+00  8.95D-01
                    CP:  1.45D+00  1.70D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.33D+00  2.26D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -3058.38450970791     Delta-E=       -0.000000000163 Rises=F Damp=F
 DIIS: error= 1.08D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3058.38450970791     IErMin=17 ErrMin= 1.08D-07
 ErrMax= 1.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.96D-12 BMatP= 3.01D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.310D-05 0.388D-03 0.115D-03-0.582D-02-0.862D-02-0.791D-02
 Coeff-Com:  0.633D-01 0.663D-01-0.399D-01-0.132D+00-0.419D-01 0.370D+00
 Coeff-Com:  0.439D+00-0.600D+00-0.838D+00 0.558D+00 0.118D+01
 Coeff:     -0.310D-05 0.388D-03 0.115D-03-0.582D-02-0.862D-02-0.791D-02
 Coeff:      0.633D-01 0.663D-01-0.399D-01-0.132D+00-0.419D-01 0.370D+00
 Coeff:      0.439D+00-0.600D+00-0.838D+00 0.558D+00 0.118D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.48D-08 MaxDP=1.01D-05 DE=-1.63D-10 OVMax= 1.86D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.78D-08    CP:  1.02D+00  1.04D+00  6.64D-01  1.14D+00  8.94D-01
                    CP:  1.45D+00  1.69D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.35D+00  2.42D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.67D+00
 E= -3058.38450970778     Delta-E=        0.000000000131 Rises=F Damp=F
 DIIS: error= 3.36D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -3058.38450970791     IErMin=18 ErrMin= 3.36D-08
 ErrMax= 3.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-12 BMatP= 9.96D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.442D-05 0.254D-03 0.117D-03-0.282D-02-0.484D-02-0.736D-02
 Coeff-Com:  0.214D-01 0.387D-01-0.502D-02-0.634D-01-0.488D-01 0.968D-01
 Coeff-Com:  0.318D+00-0.224D-01-0.497D+00-0.383D-01 0.340D+00 0.875D+00
 Coeff:     -0.442D-05 0.254D-03 0.117D-03-0.282D-02-0.484D-02-0.736D-02
 Coeff:      0.214D-01 0.387D-01-0.502D-02-0.634D-01-0.488D-01 0.968D-01
 Coeff:      0.318D+00-0.224D-01-0.497D+00-0.383D-01 0.340D+00 0.875D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.26D-08 MaxDP=2.26D-06 DE= 1.31D-10 OVMax= 3.51D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.79D-09    CP:  1.02D+00  1.04D+00  6.64D-01  1.14D+00  8.94D-01
                    CP:  1.45D+00  1.69D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.35D+00  2.45D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.79D+00  1.19D+00
 E= -3058.38450970789     Delta-E=       -0.000000000110 Rises=F Damp=F
 DIIS: error= 3.03D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -3058.38450970791     IErMin=19 ErrMin= 3.03D-08
 ErrMax= 3.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-13 BMatP= 1.73D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.489D-06-0.936D-04-0.231D-04 0.154D-02 0.219D-02 0.151D-02
 Coeff-Com: -0.178D-01-0.172D-01 0.136D-01 0.342D-01 0.547D-02-0.111D+00
 Coeff-Com: -0.946D-01 0.213D+00 0.192D+00-0.200D+00-0.350D+00 0.175D+00
 Coeff-Com:  0.115D+01
 Coeff:      0.489D-06-0.936D-04-0.231D-04 0.154D-02 0.219D-02 0.151D-02
 Coeff:     -0.178D-01-0.172D-01 0.136D-01 0.342D-01 0.547D-02-0.111D+00
 Coeff:     -0.946D-01 0.213D+00 0.192D+00-0.200D+00-0.350D+00 0.175D+00
 Coeff:      0.115D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.92D-09 MaxDP=5.21D-07 DE=-1.10D-10 OVMax= 1.34D-06

 Error on total polarization charges =  0.01401
 SCF Done:  E(UBHandHLYP) =  -3058.38450971     A.U. after   19 cycles
            NFock= 19  Conv=0.59D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 3.053486143475D+03 PE=-1.246540357647D+04 EE= 3.727334981242D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Apr 14 22:52:55 2021, MaxMem=  4294967296 cpu:     13404.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   673
 NBasis=   673 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    673 NOA=    97 NOB=    96 NVA=   576 NVB=   577

 **** Warning!!: The largest alpha MO coefficient is  0.15761365D+03


 **** Warning!!: The largest beta MO coefficient is  0.16168403D+03

 Leave Link  801 at Wed Apr 14 22:52:55 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    47.
 Will process     48 centers per pass.
 Leave Link 1101 at Wed Apr 14 22:52:59 2021, MaxMem=  4294967296 cpu:        61.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Apr 14 22:52:59 2021, MaxMem=  4294967296 cpu:         3.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    47.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966816.
 G2DrvN: will do    48 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Apr 14 23:16:46 2021, MaxMem=  4294967296 cpu:     21240.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=11111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965476 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat= 144 IRICut=     360 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  144 NMatS0=    144 NMatT0=    0 NMatD0=  144 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   144 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    141 vectors produced by pass  0 Test12= 1.11D-13 1.00D-09 XBig12= 1.58D+02 2.34D+00.
 AX will form   141 AO Fock derivatives at one time.
    141 vectors produced by pass  1 Test12= 1.11D-13 1.00D-09 XBig12= 1.05D+01 3.69D-01.
    141 vectors produced by pass  2 Test12= 1.11D-13 1.00D-09 XBig12= 2.60D-01 1.33D-01.
    141 vectors produced by pass  3 Test12= 1.11D-13 1.00D-09 XBig12= 3.67D-03 5.72D-03.
    141 vectors produced by pass  4 Test12= 1.11D-13 1.00D-09 XBig12= 4.26D-05 7.26D-04.
    141 vectors produced by pass  5 Test12= 1.11D-13 1.00D-09 XBig12= 4.16D-07 4.70D-05.
    123 vectors produced by pass  6 Test12= 1.11D-13 1.00D-09 XBig12= 3.63D-09 3.26D-06.
     38 vectors produced by pass  7 Test12= 1.11D-13 1.00D-09 XBig12= 3.84D-11 3.94D-07.
      3 vectors produced by pass  8 Test12= 1.11D-13 1.00D-09 XBig12= 3.62D-13 3.94D-08.
      3 vectors produced by pass  9 Test12= 1.11D-13 1.00D-09 XBig12= 1.27D-14 5.73D-09.
      1 vectors produced by pass 10 Test12= 1.11D-13 1.00D-09 XBig12= 9.21D-16 1.37D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension  1014 with   144 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      229.66 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Apr 15 01:50:39 2021, MaxMem=  4294967296 cpu:    141741.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     266
 Leave Link  701 at Thu Apr 15 01:51:08 2021, MaxMem=  4294967296 cpu:       445.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Apr 15 01:51:08 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Apr 15 02:04:30 2021, MaxMem=  4294967296 cpu:     12818.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 5.55874598D+00-4.94639366D+00 3.27607457D+00
 Polarizability= 2.43862929D+02 2.69425341D+00 2.35770018D+02
                -3.98467217D+00 3.80915851D+00 2.09335234D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000035669    0.000042598    0.000044899
      2        6          -0.000027180    0.000132714   -0.000005264
      3        1           0.000139926   -0.000014689   -0.000057682
      4        1           0.000061356    0.000035114    0.000068996
      5        1          -0.000008429   -0.000010018    0.000004948
      6        6          -0.000049511   -0.000111838    0.000188926
      7        1          -0.000035538   -0.000036187   -0.000052112
      8        1           0.000091177   -0.000056481    0.000147152
      9        1           0.000009561    0.000042321    0.000020603
     10        6          -0.000211528   -0.000094450   -0.000022191
     11        1          -0.000083220    0.000076039    0.000115453
     12        6          -0.000139686    0.000069532   -0.000186004
     13        7          -0.000061332    0.000013476   -0.000504987
     14        1           0.000026389   -0.000090071    0.000147651
     15        1          -0.000197674   -0.000201677    0.000094890
     16        1           0.000019290    0.000306976   -0.000187249
     17        8           0.000031435   -0.000036755    0.000408880
     18        8          -0.000080915   -0.000075559   -0.000045478
     19        1          -0.000014121    0.000035921   -0.000011386
     20        6          -0.000354260    0.000659745    0.000054902
     21        6          -0.000217200   -0.000035665    0.000149044
     22        6           0.000234853   -0.000205714    0.000379352
     23        1          -0.000400463   -0.000193832    0.000117276
     24        1           0.000177708   -0.000071456   -0.000058627
     25        1          -0.000630072    0.000545164    0.000064419
     26        6          -0.000345766   -0.000206536   -0.001074002
     27        1          -0.000672018    0.000529303    0.000647010
     28        1           0.000079192   -0.000317410   -0.000222030
     29        1          -0.000035266   -0.000236517   -0.000238355
     30        1           0.000887835   -0.000960403    0.000818577
     31        7           0.001106424   -0.000663176    0.000840334
     32        1           0.000849828   -0.000034981    0.000282324
     33        1          -0.000641820   -0.000911863   -0.000989642
     34        6          -0.000853796    0.001711031   -0.002387816
     35        1           0.001003701    0.001287382    0.001187850
     36        8           0.001054723   -0.000468673    0.001125729
     37        8           0.001025633   -0.000506465    0.000750876
     38        1          -0.000689419   -0.001136369   -0.001385987
     39        1          -0.000880296    0.000651307    0.000303588
     40       29          -0.000162928    0.000401483   -0.000076931
     41       17          -0.000265331    0.000271780    0.000002962
     42        8           0.000476445   -0.000352139   -0.000410918
     43        8           0.000226359   -0.000085819    0.000089755
     44        1           0.000001849    0.000051504   -0.000012738
     45        1           0.000032638   -0.000234394   -0.000191334
     46        1          -0.000495487    0.000554600    0.000082570
     47        1           0.000052604   -0.000068854   -0.000018234
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002387816 RMS     0.000517714
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Apr 15 02:04:30 2021, MaxMem=  4294967296 cpu:         9.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002537056 RMS     0.000484143
 Search for a local minimum.
 Step number   4 out of a maximum of  282
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .48414D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0
     Eigenvalues ---   -0.00600   0.00031   0.00035   0.00065   0.00090
     Eigenvalues ---    0.00134   0.00171   0.00207   0.00216   0.00228
     Eigenvalues ---    0.00249   0.00268   0.00308   0.00323   0.00410
     Eigenvalues ---    0.00462   0.00491   0.00510   0.00783   0.00863
     Eigenvalues ---    0.01019   0.01142   0.01491   0.01626   0.01816
     Eigenvalues ---    0.01998   0.02007   0.02369   0.02572   0.02662
     Eigenvalues ---    0.02818   0.03146   0.03216   0.03342   0.03752
     Eigenvalues ---    0.03842   0.03863   0.04299   0.04369   0.04457
     Eigenvalues ---    0.04470   0.04628   0.04644   0.04687   0.04726
     Eigenvalues ---    0.04753   0.04762   0.04857   0.04907   0.04936
     Eigenvalues ---    0.04947   0.05012   0.05043   0.05074   0.05116
     Eigenvalues ---    0.05369   0.05493   0.05528   0.05913   0.06042
     Eigenvalues ---    0.06307   0.06786   0.07688   0.08989   0.09118
     Eigenvalues ---    0.09928   0.11207   0.12610   0.12727   0.12958
     Eigenvalues ---    0.12981   0.13223   0.13316   0.13417   0.14125
     Eigenvalues ---    0.14498   0.14710   0.15324   0.15409   0.15598
     Eigenvalues ---    0.15859   0.15936   0.16056   0.16911   0.17186
     Eigenvalues ---    0.19254   0.19279   0.19945   0.20333   0.20430
     Eigenvalues ---    0.21421   0.22428   0.24507   0.25658   0.27672
     Eigenvalues ---    0.27733   0.30279   0.30899   0.31027   0.31463
     Eigenvalues ---    0.31884   0.32405   0.33882   0.34404   0.34993
     Eigenvalues ---    0.35037   0.35080   0.35218   0.35254   0.35303
     Eigenvalues ---    0.35377   0.35415   0.35547   0.35624   0.35968
     Eigenvalues ---    0.36226   0.36231   0.36285   0.36417   0.36500
     Eigenvalues ---    0.45378   0.45682   0.46560   0.47526   0.48236
     Eigenvalues ---    0.50038   0.51220   0.55007   0.55038   0.55253
     Eigenvalues ---    0.57024   0.57148   0.57410   0.80541   0.86442
 Eigenvalue     1 is  -6.00D-03 should be greater than     0.000000 Eigenvector:
                          D86       D82       D84      D109       D85
   1                    0.31778   0.31726   0.29008  -0.28345   0.24617
                          D81      D113      D116      D114       D83
   1                    0.24565   0.23891   0.22732   0.22201   0.21847
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-6.22238322D-03 EMin=-6.00240930D-03
 I=     1 Eig=   -6.00D-03 Dot1= -6.61D-04
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  6.61D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  1.16D-04.
 Quartic linear search produced a step of  0.04333.
 Iteration  1 RMS(Cart)=  0.22101750 RMS(Int)=  0.00996728
 Iteration  2 RMS(Cart)=  0.03263234 RMS(Int)=  0.00023856
 Iteration  3 RMS(Cart)=  0.00046099 RMS(Int)=  0.00019929
 Iteration  4 RMS(Cart)=  0.00000011 RMS(Int)=  0.00019929
 ITry= 1 IFail=0 DXMaxC= 1.16D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88079  -0.00009  -0.00004   0.00115   0.00110   2.88189
    R2        2.04784   0.00008   0.00000   0.00017   0.00018   2.04801
    R3        2.05297  -0.00009  -0.00001   0.00027   0.00026   2.05323
    R4        2.04988   0.00000   0.00001  -0.00013  -0.00012   2.04976
    R5        2.88660  -0.00019   0.00003  -0.00107  -0.00105   2.88555
    R6        2.92465   0.00034   0.00006  -0.00020  -0.00014   2.92451
    R7        2.05461   0.00006   0.00000  -0.00022  -0.00022   2.05439
    R8        2.05355   0.00007   0.00000  -0.00007  -0.00006   2.05348
    R9        2.05107  -0.00005   0.00000  -0.00034  -0.00034   2.05072
   R10        2.04964   0.00002   0.00000   0.00020   0.00020   2.04983
   R11        2.85143  -0.00015  -0.00002  -0.00163  -0.00157   2.84986
   R12        2.78329   0.00028   0.00001   0.00246   0.00250   2.78579
   R13        2.05111  -0.00012  -0.00002  -0.00058  -0.00060   2.05051
   R14        2.29944   0.00010   0.00002  -0.00079  -0.00073   2.29872
   R15        2.45125   0.00009  -0.00002   0.00017   0.00016   2.45141
   R16        1.90225  -0.00004  -0.00002   0.00023   0.00021   1.90246
   R17        1.90531   0.00026   0.00002   0.00062   0.00064   1.90595
   R18        3.86611   0.00055   0.00008   0.00523   0.00524   3.87136
   R19        3.85303   0.00005  -0.00028   0.00533   0.00500   3.85803
   R20        1.81668  -0.00004   0.00001   0.00011   0.00011   1.81679
   R21        2.92807  -0.00153  -0.00016  -0.00456  -0.00472   2.92335
   R22        2.81482   0.00016  -0.00009   0.00542   0.00533   2.82015
   R23        2.85652   0.00125   0.00006   0.00576   0.00582   2.86234
   R24        2.04866  -0.00108   0.00001   0.00062   0.00063   2.04929
   R25        2.88171  -0.00066  -0.00005   0.00157   0.00152   2.88323
   R26        2.88586  -0.00184   0.00003  -0.00325  -0.00322   2.88265
   R27        2.05605  -0.00027   0.00000   0.00254   0.00255   2.05859
   R28        2.05210   0.00009   0.00000   0.00120   0.00121   2.05330
   R29        2.04774   0.00013   0.00000   0.00027   0.00027   2.04800
   R30        2.05027   0.00053   0.00005  -0.00083  -0.00078   2.04949
   R31        2.04830  -0.00003   0.00000  -0.00014  -0.00014   2.04815
   R32        2.05178  -0.00028   0.00009  -0.00290  -0.00280   2.04898
   R33        2.05568  -0.00143  -0.00005   0.00169   0.00165   2.05733
   R34        1.91613   0.00087  -0.00003  -0.00262  -0.00264   1.91349
   R35        1.91723   0.00053   0.00015   0.00002   0.00017   1.91740
   R36        1.91925   0.00104   0.00001  -0.00154  -0.00153   1.91771
   R37        2.45882   0.00104  -0.00004  -0.00120  -0.00118   2.45764
   R38        2.28062  -0.00054   0.00003   0.00033   0.00019   2.28081
   R39        1.81099   0.00054  -0.00002  -0.00045  -0.00048   1.81051
   R40        4.31735   0.00066  -0.00116   0.02900   0.02804   4.34539
   R41        3.91807   0.00023   0.00014  -0.00466  -0.00477   3.91330
   R42        4.31423   0.00017   0.00012  -0.00552  -0.00540   4.30883
   R43        4.44585   0.00023   0.00074  -0.02682  -0.02608   4.41976
   R44        4.37655  -0.00019   0.00005   0.01472   0.01478   4.39133
   R45        1.80490  -0.00023  -0.00002   0.00045   0.00059   1.80549
   R46        1.80370  -0.00002   0.00000  -0.00026  -0.00026   1.80345
   R47        1.80372   0.00004   0.00001  -0.00015  -0.00014   1.80358
   R48        1.80301   0.00005  -0.00001  -0.00009  -0.00009   1.80291
    A1        1.96701  -0.00016  -0.00004   0.00136   0.00132   1.96833
    A2        1.94498   0.00001   0.00002  -0.00043  -0.00041   1.94457
    A3        1.90016   0.00007  -0.00003   0.00027   0.00023   1.90039
    A4        1.88909   0.00004   0.00005  -0.00069  -0.00064   1.88845
    A5        1.87682   0.00006  -0.00001  -0.00052  -0.00054   1.87628
    A6        1.88280  -0.00001   0.00001  -0.00004  -0.00003   1.88278
    A7        1.91551   0.00004   0.00000  -0.00052  -0.00052   1.91498
    A8        1.98423  -0.00032   0.00021  -0.00483  -0.00462   1.97961
    A9        1.89339   0.00004  -0.00006   0.00096   0.00090   1.89429
   A10        1.90881   0.00036  -0.00017   0.00386   0.00369   1.91250
   A11        1.90401  -0.00016   0.00007  -0.00118  -0.00112   1.90289
   A12        1.85573   0.00004  -0.00005   0.00181   0.00176   1.85749
   A13        1.92919   0.00003  -0.00005   0.00109   0.00104   1.93023
   A14        1.98113  -0.00018   0.00003  -0.00134  -0.00131   1.97982
   A15        1.91206   0.00003   0.00005  -0.00119  -0.00114   1.91092
   A16        1.88195   0.00011  -0.00005   0.00130   0.00126   1.88321
   A17        1.88573   0.00001   0.00000   0.00029   0.00029   1.88601
   A18        1.87059   0.00001   0.00002  -0.00009  -0.00008   1.87051
   A19        1.97206  -0.00042   0.00028  -0.01059  -0.01031   1.96175
   A20        1.93116   0.00017  -0.00035   0.00875   0.00841   1.93958
   A21        1.89928   0.00018  -0.00003   0.00102   0.00098   1.90026
   A22        1.85352   0.00014   0.00004  -0.00116  -0.00112   1.85240
   A23        1.87196   0.00001  -0.00011   0.00402   0.00393   1.87589
   A24        1.93515  -0.00008   0.00018  -0.00234  -0.00217   1.93298
   A25        2.13537  -0.00003   0.00001  -0.00227  -0.00235   2.13302
   A26        2.01248  -0.00006   0.00005   0.00197   0.00205   2.01453
   A27        2.13527   0.00010  -0.00006   0.00038   0.00036   2.13562
   A28        1.93998  -0.00009  -0.00021   0.00144   0.00129   1.94127
   A29        1.92766   0.00017   0.00026  -0.00400  -0.00369   1.92397
   A30        1.96245  -0.00024  -0.00008  -0.00226  -0.00253   1.95992
   A31        1.86057  -0.00006   0.00006  -0.00193  -0.00191   1.85866
   A32        1.93207   0.00006  -0.00004  -0.00073  -0.00070   1.93137
   A33        1.83568   0.00019   0.00003   0.00773   0.00780   1.84348
   A34        2.00019   0.00007   0.00011  -0.00027  -0.00044   1.99975
   A35        1.93123  -0.00002  -0.00006  -0.00063  -0.00069   1.93054
   A36        1.91625   0.00153   0.00033   0.00358   0.00395   1.92020
   A37        1.97519  -0.00038  -0.00030   0.04004   0.03985   2.01503
   A38        1.92371  -0.00071   0.00020  -0.01288  -0.01259   1.91112
   A39        1.86196  -0.00023  -0.00024  -0.01824  -0.01879   1.84317
   A40        1.87597  -0.00112  -0.00020   0.00052   0.00015   1.87612
   A41        1.90731   0.00088   0.00021  -0.01486  -0.01468   1.89263
   A42        1.95512  -0.00103  -0.00032   0.00593   0.00562   1.96074
   A43        1.96999   0.00123  -0.00020   0.00233   0.00213   1.97212
   A44        1.81782  -0.00025   0.00031  -0.00395  -0.00365   1.81417
   A45        1.95104  -0.00047   0.00028  -0.00417  -0.00389   1.94715
   A46        1.86007   0.00082   0.00021  -0.00930  -0.00907   1.85100
   A47        1.90072  -0.00029  -0.00027   0.00868   0.00840   1.90912
   A48        1.95298  -0.00014   0.00003   0.00160   0.00162   1.95460
   A49        1.89539   0.00034   0.00011  -0.00269  -0.00258   1.89281
   A50        1.96806  -0.00091  -0.00016   0.00333   0.00315   1.97122
   A51        1.87244   0.00011  -0.00001  -0.00076  -0.00076   1.87168
   A52        1.90520   0.00042  -0.00011   0.00533   0.00520   1.91040
   A53        1.86522   0.00023   0.00015  -0.00755  -0.00739   1.85783
   A54        1.90145  -0.00030   0.00006   0.00331   0.00336   1.90481
   A55        1.97339   0.00002  -0.00042   0.00424   0.00382   1.97720
   A56        1.95701  -0.00070   0.00011  -0.00772  -0.00761   1.94940
   A57        1.86024   0.00032   0.00004   0.00168   0.00169   1.86193
   A58        1.87822   0.00046   0.00013  -0.00467  -0.00455   1.87368
   A59        1.88879   0.00028   0.00010   0.00316   0.00327   1.89206
   A60        1.93525   0.00012  -0.00006   0.00847   0.00841   1.94366
   A61        1.96723  -0.00194  -0.00031  -0.00141  -0.00173   1.96550
   A62        1.93575   0.00064  -0.00001  -0.00341  -0.00342   1.93233
   A63        1.86320   0.00084   0.00028   0.00457   0.00483   1.86803
   A64        1.88973   0.00006   0.00000  -0.00588  -0.00587   1.88386
   A65        1.86892   0.00036   0.00012  -0.00265  -0.00255   1.86637
   A66        2.06247   0.00241   0.00017   0.01064   0.01105   2.07352
   A67        2.10620  -0.00254  -0.00017  -0.00406  -0.00399   2.10220
   A68        2.11381   0.00015   0.00001  -0.00505  -0.00635   2.10746
   A69        1.98186   0.00194   0.00017   0.00459   0.00490   1.98676
   A70        2.06022  -0.00090   0.00238  -0.01602  -0.01431   2.04591
   A71        2.16348  -0.00077  -0.00068   0.01986   0.01926   2.18274
   A72        2.36536   0.00056  -0.00033   0.00947   0.00717   2.37254
   A73        1.40236   0.00000   0.00000  -0.00143  -0.00128   1.40108
   A74        1.69528  -0.00011   0.00025   0.00874   0.00897   1.70425
   A75        1.48425   0.00080  -0.00058   0.03788   0.03736   1.52161
   A76        1.62413  -0.00006  -0.00004  -0.01228  -0.01235   1.61178
   A77        1.55214  -0.00024  -0.00084  -0.02497  -0.02583   1.52631
   A78        1.49211   0.00017   0.00213  -0.02542  -0.02329   1.46882
   A79        1.56035  -0.00033  -0.00016   0.00549   0.00523   1.56558
   A80        1.63297   0.00036   0.00059   0.01833   0.01921   1.65218
   A81        1.62588  -0.00026   0.00074  -0.00418  -0.00437   1.62151
   A82        1.53261  -0.00054   0.00014  -0.02795  -0.02743   1.50518
   A83        1.62430   0.00007  -0.00151   0.01578   0.01406   1.63835
   A84        1.60555   0.00012  -0.00049   0.00554   0.00515   1.61071
   A85        2.03057  -0.00021   0.00089  -0.01293  -0.01233   2.01824
   A86        1.96297   0.00012  -0.00120   0.01516   0.01408   1.97705
   A87        1.85232   0.00014  -0.00027   0.00455   0.00448   1.85679
   A88        1.93231   0.00011  -0.00035   0.01217   0.01186   1.94418
   A89        2.17922  -0.00035   0.00032  -0.01276  -0.01239   2.16683
   A90        1.85523   0.00021   0.00006  -0.00028  -0.00016   1.85507
   A91        2.17018   0.00064  -0.00110   0.02221   0.02053   2.19071
   A92        2.95449  -0.00023  -0.00084  -0.02640  -0.02710   2.92739
   A93        3.09764  -0.00011   0.00025   0.00731   0.00769   3.10533
   A94        3.10838   0.00074  -0.00062   0.02560   0.02501   3.13339
   A95        3.12372   0.00054  -0.00014   0.04118   0.04085   3.16457
   A96        3.16366  -0.00021  -0.00065   0.01214   0.01142   3.17508
   A97        3.05658  -0.00028   0.00211  -0.02439  -0.02242   3.03416
    D1       -3.00020   0.00010  -0.00001   0.00242   0.00241  -2.99779
    D2        1.13904  -0.00017   0.00006   0.00121   0.00127   1.14031
    D3       -0.92139  -0.00005   0.00004   0.00125   0.00129  -0.92010
    D4        1.15510   0.00016  -0.00007   0.00265   0.00259   1.15769
    D5       -0.98884  -0.00011   0.00001   0.00145   0.00145  -0.98739
    D6       -3.04927   0.00001  -0.00002   0.00149   0.00147  -3.04780
    D7       -0.91948   0.00012  -0.00008   0.00279   0.00272  -0.91676
    D8       -3.06343  -0.00015   0.00000   0.00159   0.00158  -3.06184
    D9        1.15933  -0.00003  -0.00003   0.00163   0.00160   1.16093
   D10       -1.03532   0.00001   0.00008  -0.00340  -0.00332  -1.03864
   D11        3.13083  -0.00002   0.00016  -0.00496  -0.00480   3.12603
   D12        1.04074   0.00006   0.00008  -0.00312  -0.00305   1.03769
   D13        1.15258  -0.00012   0.00022  -0.00720  -0.00698   1.14560
   D14       -0.96445  -0.00015   0.00030  -0.00876  -0.00846  -0.97291
   D15       -3.05454  -0.00007   0.00022  -0.00692  -0.00670  -3.06125
   D16       -3.10759   0.00004   0.00011  -0.00356  -0.00345  -3.11104
   D17        1.05856   0.00001   0.00019  -0.00511  -0.00493   1.05363
   D18       -1.03153   0.00009   0.00011  -0.00328  -0.00317  -1.03470
   D19       -0.83206   0.00015   0.00045  -0.00892  -0.00849  -0.84055
   D20       -2.90776   0.00014   0.00046  -0.00647  -0.00599  -2.91375
   D21        1.24514   0.00002   0.00048  -0.00982  -0.00934   1.23581
   D22       -2.97967   0.00005   0.00044  -0.00775  -0.00733  -2.98700
   D23        1.22781   0.00004   0.00045  -0.00529  -0.00482   1.22299
   D24       -0.90247  -0.00008   0.00046  -0.00864  -0.00817  -0.91064
   D25        1.24996   0.00003   0.00047  -0.00933  -0.00889   1.24107
   D26       -0.82575   0.00002   0.00048  -0.00688  -0.00638  -0.83213
   D27       -2.95602  -0.00010   0.00049  -0.01023  -0.00974  -2.96576
   D28       -1.76100   0.00022  -0.00040   0.02609   0.02569  -1.73531
   D29        1.39310   0.00003  -0.00044   0.01950   0.01905   1.41215
   D30        0.35916   0.00026  -0.00064   0.02981   0.02919   0.38835
   D31       -2.76993   0.00007  -0.00068   0.02322   0.02255  -2.74738
   D32        2.42924   0.00024  -0.00046   0.02852   0.02807   2.45730
   D33       -0.69985   0.00005  -0.00051   0.02192   0.02142  -0.67843
   D34       -0.39243  -0.00025   0.00041  -0.02092  -0.02049  -0.41292
   D35       -2.45391  -0.00023   0.00030  -0.01687  -0.01658  -2.47049
   D36        1.78469  -0.00043   0.00014  -0.02249  -0.02233   1.76236
   D37       -2.53857   0.00008   0.00025  -0.01242  -0.01213  -2.55070
   D38        1.68314   0.00010   0.00014  -0.00836  -0.00822   1.67491
   D39       -0.36145  -0.00010  -0.00002  -0.01399  -0.01397  -0.37542
   D40        1.71668   0.00003   0.00027  -0.01534  -0.01505   1.70163
   D41       -0.34480   0.00005   0.00016  -0.01128  -0.01114  -0.35595
   D42       -2.38939  -0.00015  -0.00001  -0.01691  -0.01689  -2.40628
   D43       -0.16699  -0.00023   0.00098  -0.02982  -0.02883  -0.19582
   D44        2.96122  -0.00003   0.00102  -0.02275  -0.02172   2.93950
   D45       -3.12789   0.00008   0.00011   0.00293   0.00305  -3.12484
   D46        0.02620  -0.00011   0.00007  -0.00364  -0.00358   0.02263
   D47        0.24650  -0.00002   0.00035   0.00124   0.00157   0.24806
   D48       -2.91717   0.00019   0.00100  -0.01089  -0.00985  -2.92702
   D49        1.75197   0.00001   0.00261  -0.03074  -0.02822   1.72375
   D50       -1.30461   0.00030   0.00051  -0.00635  -0.00580  -1.31041
   D51        2.42796  -0.00028  -0.00001   0.00088   0.00084   2.42880
   D52       -0.73570  -0.00007   0.00063  -0.01126  -0.01058  -0.74628
   D53       -2.34975  -0.00024   0.00225  -0.03111  -0.02895  -2.37871
   D54        0.87685   0.00004   0.00014  -0.00672  -0.00653   0.87032
   D55       -1.85211  -0.00022   0.00006   0.00245   0.00251  -1.84960
   D56        1.26741  -0.00001   0.00071  -0.00969  -0.00891   1.25850
   D57       -0.34663  -0.00018   0.00232  -0.02954  -0.02728  -0.37392
   D58        2.87997   0.00010   0.00022  -0.00515  -0.00486   2.87511
   D59       -0.05103   0.00011  -0.00072   0.01493   0.01421  -0.03682
   D60        3.10844  -0.00043  -0.00058  -0.02625  -0.02664   3.08180
   D61       -1.54721  -0.00068   0.00022  -0.02785  -0.02779  -1.57500
   D62        1.57565   0.00010  -0.00073   0.00157   0.00080   1.57645
   D63        3.02603  -0.00032   0.00132  -0.03481  -0.03360   2.99243
   D64       -1.03643  -0.00081   0.00128  -0.03360  -0.03242  -1.06885
   D65        1.02253  -0.00067   0.00104  -0.02441  -0.02349   0.99904
   D66       -1.17899   0.00020   0.00105  -0.02944  -0.02829  -1.20728
   D67        1.04173  -0.00029   0.00100  -0.02823  -0.02711   1.01462
   D68        3.10069  -0.00015   0.00077  -0.01904  -0.01817   3.08252
   D69        0.96271   0.00054   0.00126  -0.02982  -0.02857   0.93414
   D70       -3.09975   0.00006   0.00121  -0.02861  -0.02739  -3.12714
   D71       -1.04079   0.00020   0.00098  -0.01943  -0.01845  -1.05925
   D72       -0.72220   0.00005   0.00008   0.05543   0.05547  -0.66673
   D73       -2.80986   0.00022  -0.00003   0.04462   0.04455  -2.76532
   D74        1.37800   0.00063   0.00003   0.05139   0.05136   1.42936
   D75       -2.86865  -0.00025   0.00040   0.01600   0.01646  -2.85219
   D76        1.32688  -0.00008   0.00029   0.00519   0.00554   1.33241
   D77       -0.76845   0.00033   0.00035   0.01196   0.01236  -0.75609
   D78        1.37046  -0.00059   0.00038   0.04224   0.04263   1.41309
   D79       -0.71720  -0.00043   0.00027   0.03144   0.03170  -0.68550
   D80       -2.81252  -0.00002   0.00033   0.03820   0.03852  -2.77400
   D81        1.37373  -0.00024   0.00507  -0.14739  -0.14221   1.23152
   D82       -1.72770  -0.00089   0.00478  -0.19036  -0.18561  -1.91330
   D83       -2.80025   0.00128   0.00513  -0.13108  -0.12603  -2.92628
   D84        0.38151   0.00063   0.00484  -0.17405  -0.16943   0.21208
   D85       -0.77705   0.00029   0.00487  -0.14770  -0.14265  -0.91970
   D86        2.40471  -0.00037   0.00458  -0.19067  -0.18605   2.21866
   D87       -0.92797   0.00058  -0.00047   0.00661   0.00614  -0.92183
   D88       -2.99156   0.00031  -0.00054   0.00830   0.00776  -2.98380
   D89        1.22789   0.00035  -0.00071   0.01743   0.01672   1.24461
   D90        3.12436   0.00015  -0.00017   0.00201   0.00185   3.12621
   D91        1.06077  -0.00013  -0.00025   0.00370   0.00346   1.06424
   D92       -1.00297  -0.00009  -0.00041   0.01283   0.01243  -0.99053
   D93        1.04952   0.00024  -0.00014  -0.00042  -0.00058   1.04894
   D94       -1.01408  -0.00003  -0.00021   0.00127   0.00104  -1.01304
   D95       -3.07781   0.00001  -0.00038   0.01039   0.01001  -3.06781
   D96        3.06383   0.00049   0.00017  -0.00545  -0.00526   3.05857
   D97        0.99901   0.00028   0.00035  -0.01238  -0.01204   0.98698
   D98       -1.14225   0.00043   0.00044  -0.01386  -0.01340  -1.15565
   D99       -0.99648  -0.00030  -0.00018   0.00108   0.00090  -0.99558
   D100      -3.06130  -0.00050  -0.00001  -0.00586  -0.00587  -3.06717
   D101       1.08063  -0.00035   0.00009  -0.00733  -0.00724   1.07339
   D102       1.05410   0.00026   0.00008  -0.00738  -0.00731   1.04679
   D103      -1.01072   0.00005   0.00025  -0.01431  -0.01409  -1.02480
   D104       3.13121   0.00020   0.00035  -0.01579  -0.01545   3.11576
   D105       0.08219  -0.00017  -0.00039  -0.06420  -0.06459   0.01761
   D106      -2.66333  -0.00067  -0.00410  -0.08961  -0.09384  -2.75717
   D107      -3.09975   0.00042  -0.00011  -0.02101  -0.02099  -3.12074
   D108       0.43791  -0.00008  -0.00382  -0.04642  -0.05025   0.38766
   D109       3.03829   0.00065   0.00165   0.17007   0.17137  -3.07352
   D110      -0.06194  -0.00008   0.00135   0.12546   0.12672   0.06478
   D111      -0.16657   0.00018   0.00357  -0.04413  -0.04012  -0.20669
   D112      -2.86767  -0.00103  -0.00095  -0.06742  -0.06822  -2.93590
   D113       1.09602   0.00008   0.00447  -0.14334  -0.13919   0.95684
   D114      -2.02284  -0.00016   0.00383  -0.13320  -0.12946  -2.15230
   D115      -0.39492  -0.00008   0.00239  -0.11656  -0.11456  -0.50948
   D116       2.65708  -0.00023   0.00434  -0.13639  -0.13175   2.52532
   D117      -2.40588   0.00019  -0.00077   0.03150   0.03123  -2.37464
   D118       1.73574   0.00006  -0.00011   0.02275   0.02312   1.75886
   D119      -0.99775   0.00013  -0.00085   0.02948   0.02819  -0.96956
   D120      -3.13932   0.00000  -0.00019   0.02073   0.02008  -3.11924
   D121       0.54995  -0.00007  -0.00167   0.00328   0.00131   0.55126
   D122      -1.59162  -0.00021  -0.00101  -0.00547  -0.00680  -1.59842
   D123       2.18606   0.00027  -0.00110   0.02235   0.02112   2.20718
   D124       0.04449   0.00014  -0.00044   0.01360   0.01300   0.05750
   D125       2.09910  -0.00011  -0.00081   0.00962   0.00825   2.10735
   D126      -0.18109   0.00012  -0.00086   0.01883   0.01765  -0.16344
   D127      -0.06694   0.00002  -0.00021   0.00871   0.00868  -0.05826
   D128      -2.34712   0.00025  -0.00025   0.01792   0.01808  -2.32905
   D129      -1.80715  -0.00003   0.00000  -0.01384  -0.01374  -1.82089
   D130       2.22496  -0.00014  -0.00001  -0.01462  -0.01464   2.21032
   D131       3.07450  -0.00002   0.00002  -0.01295  -0.01292   3.06158
   D132       0.82342  -0.00012   0.00000  -0.01373  -0.01381   0.80961
   D133       1.52198   0.00020   0.00085   0.01198   0.01305   1.53503
   D134      -0.72910   0.00009   0.00083   0.01120   0.01215  -0.71695
   D135      -0.10974  -0.00014   0.00023  -0.00526  -0.00502  -0.11476
   D136      -2.36082  -0.00024   0.00021  -0.00604  -0.00592  -2.36674
   D137      -0.37115  -0.00006  -0.00014   0.03893   0.03877  -0.33238
   D138       1.82720   0.00007  -0.00130   0.05351   0.05221   1.87942
         Item               Value     Threshold  Converged?
 Maximum Force            0.002537     0.000450     NO 
 RMS     Force            0.000484     0.000300     NO 
 Maximum Displacement     1.160645     0.001800     NO 
 RMS     Displacement     0.241829     0.001200     NO 
 Predicted change in Energy=-1.640814D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Apr 15 02:04:32 2021, MaxMem=  4294967296 cpu:        15.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.657658   -1.631071    1.016052
      2          6           0       -4.062682   -0.263860    0.695962
      3          1           0       -3.904060   -2.367993    1.268195
      4          1           0       -5.241895   -2.014159    0.183920
      5          1           0       -5.318712   -1.534920    1.870634
      6          6           0       -5.182273    0.764560    0.552768
      7          1           0       -5.865429    0.477683   -0.242105
      8          1           0       -4.823520    1.766169    0.338930
      9          1           0       -5.745967    0.817012    1.478040
     10          6           0       -3.186493   -0.257596   -0.579685
     11          1           0       -3.413281    0.031097    1.516418
     12          6           0       -2.192845   -1.391862   -0.599956
     13          7           0       -2.394794    0.982332   -0.674504
     14          1           0       -3.828463   -0.371120   -1.447090
     15          1           0       -2.822168    1.728600   -0.151099
     16          1           0       -2.348663    1.294372   -1.632496
     17          8           0       -1.027284   -1.238527   -0.287457
     18          8           0       -2.664813   -2.538988   -0.979626
     19          1           0       -1.979438   -3.212655   -0.952607
     20          6           0        3.469829   -1.091811    0.862304
     21          6           0        4.795243   -0.492453    0.335839
     22          6           0        5.228490   -1.115998   -0.987557
     23          1           0        5.263388   -2.200683   -0.934129
     24          1           0        6.230856   -0.773273   -1.216313
     25          1           0        4.603425   -0.815276   -1.821283
     26          6           0        4.770419    1.030706    0.256411
     27          1           0        5.535065   -0.804106    1.072210
     28          1           0        5.750897    1.387226   -0.037285
     29          1           0        4.537239    1.505528    1.202889
     30          1           0        4.059895    1.383246   -0.489323
     31          7           0        3.201719   -0.601924    2.246235
     32          1           0        4.055034   -0.541824    2.788036
     33          1           0        2.566839   -1.205881    2.757767
     34          6           0        2.233489   -0.742812    0.059850
     35          1           0        3.554521   -2.171905    0.909524
     36          8           0        2.085528   -1.264938   -1.122042
     37          8           0        1.400755    0.004032    0.513185
     38          1           0        2.795448   -1.856195   -1.375712
     39          1           0        2.779403    0.320592    2.224939
     40         29           0       -0.450679    0.709836   -0.088785
     41         17           0        0.139073    2.908737    0.037887
     42          8           0        0.086995    0.532636   -2.358074
     43          8           0       -1.037074    0.641493    2.158766
     44          1           0       -0.810144    1.455347    2.602665
     45          1           0       -0.796034   -0.064128    2.753941
     46          1           0        0.688127   -0.173971   -2.586513
     47          1           0        0.461232    1.332227   -2.720526
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.525032   0.000000
     3  H    1.083762   2.186318   0.000000
     4  H    1.086524   2.171699   1.758026   0.000000
     5  H    1.084688   2.138472   1.748767   1.755157   0.000000
     6  C    2.495777   1.526970   3.458114   2.803727   2.653864
     7  H    2.736515   2.163273   3.771716   2.603760   2.968692
     8  H    3.468032   2.197126   4.335924   3.806566   3.672672
     9  H    2.718632   2.147878   3.685229   3.153468   2.422449
    10  C    2.568490   1.547586   2.895399   2.809499   3.490269
    11  H    2.135800   1.087138   2.461323   3.049992   2.491695
    12  C    2.957027   2.539307   2.714972   3.209116   3.986895
    13  N    3.848170   2.492594   4.156518   4.221592   4.622076
    14  H    2.888271   2.158479   3.371348   2.712482   3.818713
    15  H    4.002331   2.495252   4.468440   4.469403   4.579378
    16  H    4.572142   3.284457   4.924041   4.755684   5.394257
    17  O    3.877221   3.336274   3.459997   4.311235   4.812646
    18  O    2.962849   3.152433   2.572483   2.875871   4.021855
    19  H    3.681018   3.969015   3.057709   3.656736   4.683614
    20  C    8.146808   7.579703   7.494506   8.786642   8.857287
    21  C    9.545495   8.868188   8.947893  10.152970  10.282724
    22  C   10.100281   9.480836   9.489961  10.573931  10.935640
    23  H   10.126935   9.663543   9.429757  10.566258  10.967716
    24  H   11.148050  10.482043  10.556156  11.624306  11.979227
    25  H    9.720271   9.041128   9.183306  10.118720  10.611172
    26  C    9.826024   8.938276   9.371309  10.465319  10.534644
    27  H   10.226369   9.620300   9.569808  10.881000  10.907614
    28  H   10.888419   9.978480  10.441463  11.509120  11.606694
    29  H    9.716959   8.794677   9.287839  10.443082  10.335859
    30  H    9.346014   8.372222   8.976927   9.925669  10.101651
    31  N    8.021365   7.435668   7.386992   8.805804   8.579587
    32  H    8.957532   8.387571   8.306141   9.766375   9.470743
    33  H    7.443635   7.006353   6.741057   8.261618   7.942115
    34  C    7.013646   6.346321   6.463034   7.583738   7.806543
    35  H    8.230658   7.855446   7.469774   8.827702   8.947835
    36  O    7.083506   6.489051   6.542562   7.480508   7.990731
    37  O    6.295300   5.473054   5.859829   6.950274   7.025830
    38  H    7.830709   7.339026   7.220497   8.188791   8.745375
    39  H    7.783333   7.035160   7.267222   8.599886   8.315523
    40  Cu   4.939553   3.822365   4.820815   5.518176   5.707539
    41  Cl   6.676473   5.305957   6.760507   7.294590   7.272721
    42  O    6.211126   5.213574   6.123070   6.430005   7.167875
    43  O    4.424813   3.480483   4.250850   5.350984   4.811675
    44  H    5.181378   4.143693   5.096180   6.126027   5.459373
    45  H    4.515275   3.866026   4.144280   5.493024   4.837156
    46  H    6.609012   5.775198   6.384410   6.799026   7.602662
    47  H    6.996155   5.889455   6.975478   7.222172   7.918778
                    6          7          8          9         10
     6  C    0.000000
     7  H    1.086657   0.000000
     8  H    1.085196   1.755954   0.000000
     9  H    1.084726   1.757360   1.746247   0.000000
    10  C    2.512050   2.798445   2.760315   3.455419   0.000000
    11  H    2.143810   3.050389   2.527000   2.461820   2.128009
    12  C    3.862073   4.136560   4.216055   4.671388   1.508080
    13  N    3.053468   3.533688   2.745935   3.986369   1.474178
    14  H    2.668708   2.514296   2.957703   3.693896   1.085083
    15  H    2.644787   3.291582   2.060813   3.468960   2.064314
    16  H    3.617378   3.868825   3.199066   4.630872   2.054014
    17  O    4.688525   5.133720   4.881799   5.441341   2.389520
    18  O    4.427106   4.459616   4.993293   5.176520   2.374205
    19  H    5.323772   5.405953   5.877547   6.027686   3.213786
    20  C    8.854422   9.530481   8.787582   9.431523   6.861622
    21  C   10.058725  10.720313   9.880383  10.683464   8.037502
    22  C   10.690795  11.232567  10.540842  11.412905   8.468480
    23  H   10.959716  11.467481  10.913400  11.667516   8.677655
    24  H   11.651356  12.199758  11.448440  12.378725   9.452919
    25  H   10.192738  10.665949  10.009879  10.984526   7.907933
    26  C    9.960660  10.661877   9.622441  10.589259   8.103778
    27  H   10.843978  11.547366  10.697864  11.404139   8.893424
    28  H   10.966772  11.653680  10.587891  11.610307   9.103658
    29  H    9.769371  10.552724   9.404157  10.309902   8.120481
    30  H    9.321287   9.969615   8.930156  10.017288   7.430387
    31  N    8.661780   9.464173   8.581966   9.092007   6.993829
    32  H    9.593273  10.422894   9.494928   9.981089   7.991372
    33  H    8.294178   9.106962   8.324738   8.650580   6.718531
    34  C    7.583446   8.195929   7.494948   8.253243   5.479109
    35  H    9.223973   9.853021   9.274997   9.785495   7.164048
    36  O    7.729475   8.187108   7.684855   8.510420   5.394728
    37  O    6.626932   7.320672   6.471251   7.257239   4.722886
    38  H    8.615766   9.041175   8.608727   9.393918   6.242819
    39  H    8.147487   8.991335   7.965623   8.572410   6.617562
    40  Cu   4.775203   5.421893   4.518907   5.523269   2.943057
    41  Cl   5.760149   6.484017   5.101315   6.409606   4.633190
    42  O    6.024282   6.317571   5.736601   6.987137   3.808261
    43  O    4.447140   5.394815   4.349009   4.761078   3.595480
    44  H    4.877989   5.882555   4.618256   5.102411   4.325339
    45  H    4.977045   5.913427   5.040129   5.187115   4.106676
    46  H    6.722911   6.990708   6.534571   7.674647   4.364290
    47  H    6.548729   6.848318   6.121861   7.511506   4.518477
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.827245   0.000000
    13  N    2.596595   2.383934   0.000000
    14  H    3.019359   2.105896   2.117577   0.000000
    15  H    2.451845   3.214779   1.006736   2.664779   0.000000
    16  H    3.555971   2.882060   1.008586   2.235631   1.614713
    17  O    3.249444   1.216428   2.636685   3.153371   3.470453
    18  O    3.660023   1.297228   3.544814   2.504447   4.350117
    19  H    4.321332   1.866867   4.224663   3.426037   5.076279
    20  C    7.004712   5.856117   6.407624   7.688808   6.969285
    21  C    8.309496   7.107602   7.408941   8.806921   7.949536
    22  C    9.070056   7.436568   7.912992   9.099144   8.579306
    23  H    9.288197   7.507414   8.297393   9.288282   9.023781
    24  H   10.056053   8.468842   8.819158  10.070000   9.452582
    25  H    8.724917   6.929169   7.315844   8.451866   8.024977
    26  C    8.340251   7.422213   7.225594   8.877376   7.635476
    27  H    8.998210   7.928567   8.314146   9.706184   8.817847
    28  H    9.393362   8.434629   8.180603   9.840909   8.580614
    29  H    8.092158   7.545803   7.200793   8.973805   7.486248
    30  H    7.854913   6.841799   6.469778   8.137648   6.899018
    31  N    6.685176   6.150295   6.508575   7.944645   6.889541
    32  H    7.597432   7.158005   7.477467   8.950696   7.815961
    33  H    6.231604   5.827819   6.417676   7.699191   6.790734
    34  C    5.882731   4.522061   4.993636   6.257498   5.631344
    35  H    7.332926   5.993264   6.917565   7.956439   7.549902
    36  O    6.235229   4.311978   5.032276   5.989980   5.830050
    37  O    4.917535   4.012675   4.095591   5.597155   4.609608
    38  H    7.104548   5.069563   5.957142   6.788722   6.775547
    39  H    6.239803   5.969571   5.967996   7.591189   6.245449
    40  Cu   3.437204   2.777332   2.048635   3.797748   2.581806
    41  Cl   4.804798   4.933542   3.261751   5.357608   3.193335
    42  O    5.245489   3.462995   3.032475   4.120374   3.842434
    43  O    2.536051   3.616750   3.160221   4.671128   3.115099
    44  H    3.159864   4.502803   3.670789   5.370917   3.421421
    45  H    2.896638   3.868150   3.924965   5.190234   3.969678
    46  H    5.804967   3.705357   3.807521   4.662268   4.676878
    47  H    5.886976   4.354492   3.530653   4.787955   4.188053
                   16         17         18         19         20
    16  H    0.000000
    17  O    3.157650   0.000000
    18  O    3.901389   2.202679   0.000000
    19  H    4.572949   2.290458   0.961404   0.000000
    20  C    6.765556   4.644083   6.566648   6.122613   0.000000
    21  C    7.622498   5.903130   7.846731   7.413224   1.546970
    22  C    7.977411   6.296020   8.020549   7.506758   2.552539
    23  H    8.405145   6.396600   7.935546   7.313204   2.770130
    24  H    8.834961   7.332110   9.072305   8.569075   3.470646
    25  H    7.267585   5.851210   7.517105   7.059469   2.926286
    26  C    7.370131   6.249686   8.339855   8.064019   2.561976
    27  H    8.594895   6.715791   8.628896   8.146701   2.095718
    28  H    8.255677   7.273302   9.334203   9.041836   3.486855
    29  H    7.449809   6.380822   8.543479   8.329135   2.828698
    30  H    6.510327   5.726590   7.800385   7.603320   2.881142
    31  N    7.031874   4.970848   6.969548   6.625171   1.492360
    32  H    7.995002   5.981138   7.958661   7.585552   2.086479
    33  H    7.048960   4.710857   6.566236   6.201826   2.102662
    34  C    5.292473   3.316474   5.319786   4.987378   1.514685
    35  H    7.302365   4.826686   6.510281   5.930885   1.084438
    36  O    5.145162   3.222861   4.920288   4.510682   2.425673
    37  O    4.508555   2.842597   5.022378   4.890943   2.367240
    38  H    6.037706   4.022324   5.517023   4.981821   2.459224
    39  H    6.490387   4.820151   6.934401   6.725117   2.080468
    40  Cu   2.515367   2.041584   4.031234   4.297584   4.418244
    41  Cl   3.403702   4.320421   6.210863   6.552908   5.270482
    42  O    2.653137   2.943822   4.348268   4.502519   4.945020
    43  O    4.064503   3.085219   4.755470   5.042137   4.999733
    44  H    4.508829   3.956882   5.676910   5.983097   5.275893
    45  H    4.847371   3.268454   4.853534   5.005214   4.778286
    46  H    3.505464   3.059669   4.406541   4.361095   4.524890
    47  H    3.013429   3.839829   5.271546   5.453288   5.269182
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.525742   0.000000
    23  H    2.179456   1.086561   0.000000
    24  H    2.132844   1.083757   1.747319   0.000000
    25  H    2.189563   1.084546   1.772554   1.736745   0.000000
    26  C    1.525431   2.523018   3.478833   2.748842   2.784304
    27  H    1.089360   2.105683   2.459600   2.392156   3.039799
    28  H    2.141423   2.728014   3.730294   2.507633   3.057836
    29  H    2.193233   3.485438   4.339371   3.730123   3.812628
    30  H    2.177125   2.803582   3.806678   3.145181   2.627364
    31  N    2.490163   3.850907   4.113542   4.603724   4.307552
    32  H    2.561956   3.995219   4.250464   4.563177   4.649875
    33  H    3.367566   4.595641   4.678793   5.422683   5.026725
    34  C    2.588712   3.194740   3.506234   4.196245   3.026634
    35  H    2.165424   2.741537   2.513983   3.692983   3.224585
    36  O    3.172491   3.149362   3.318090   4.175448   2.651592
    37  O    3.435185   4.261250   4.677117   5.188954   4.046988
    38  H    2.964519   2.572596   2.530691   3.605573   2.133267
    39  H    2.879818   4.287417   4.744125   4.995127   4.581394
    40  Cu   5.398657   6.032779   6.468098   6.936414   5.556212
    41  Cl   5.773801   6.569033   7.301342   7.227727   6.103706
    42  O    5.520468   5.570573   6.024425   6.384046   4.743749
    43  O    6.214886   7.228098   7.572303   8.137292   7.055366
    44  H    6.352384   7.481083   7.922327   8.314267   7.350768
    45  H    6.106804   7.169388   7.408328   8.102037   7.116956
    46  H    5.050739   4.904994   5.269814   5.740946   4.040595
    47  H    5.608429   5.632383   6.223614   6.323318   4.751649
                   26         27         28         29         30
    26  C    0.000000
    27  H    2.148661   0.000000
    28  H    1.083837   2.465664   0.000000
    29  H    1.084274   2.519354   1.739251   0.000000
    30  H    1.088691   3.065782   1.750384   1.762495   0.000000
    31  N    3.014250   2.619869   3.958471   2.704356   3.487211
    32  H    3.064923   2.281084   3.818328   2.633793   3.800920
    33  H    4.014333   3.436989   4.967369   3.694843   4.413206
    34  C    3.101615   3.453843   4.113230   3.415968   2.856128
    35  H    3.487360   2.412445   4.288115   3.817763   3.853735
    36  O    3.791933   4.114172   4.652484   4.369402   3.363233
    37  O    3.531944   4.249484   4.597824   3.545097   3.158841
    38  H    3.859861   3.821611   4.587575   4.580851   3.588661
    39  H    2.888514   3.191771   3.883960   2.353434   3.183726
    40  Cu   5.242326   6.282440   6.238674   5.213528   4.578120
    41  Cl   5.002411   6.631120   5.814913   4.761311   4.240037
    42  O    5.386842   6.575347   6.180305   5.782010   4.472102
    43  O    6.123513   6.816404   7.173236   5.721295   5.791516
    44  H    6.068601   6.907178   7.072570   5.527784   5.769130
    45  H    6.198526   6.592314   7.263586   5.771775   6.016120
    46  H    5.118454   6.105417   5.879417   5.656496   4.265202
    47  H    5.246157   6.685248   5.931557   5.660128   4.234530
                   31         32         33         34         35
    31  N    0.000000
    32  H    1.012574   0.000000
    33  H    1.014644   1.629912   0.000000
    34  C    2.395329   3.286551   2.757592   0.000000
    35  H    2.091914   2.537022   2.307536   2.123530   0.000000
    36  O    3.609814   4.437404   3.909996   1.300530   2.666044
    37  O    2.571793   3.538093   2.803888   1.206952   3.087150
    38  H    3.854446   4.544328   4.190563   1.901646   2.428614
    39  H    1.014811   1.639534   1.630708   2.473148   2.922955
    40  Cu   4.529133   5.490373   4.569271   3.055656   5.034151
    41  Cl   5.155710   5.899528   5.497442   4.209616   6.183685
    42  O    5.673481   6.586519   5.945073   3.475709   5.478638
    43  O    4.418269   5.265527   4.093870   4.125327   5.527979
    44  H    4.522660   5.262415   4.302349   4.534480   5.922329
    45  H    4.065590   4.874650   3.551412   4.110565   5.174160
    46  H    5.464132   6.352728   5.758101   3.116883   4.942694
    47  H    5.993324   6.838986   6.394315   3.895789   5.918162
                   36         37         38         39         40
    36  O    0.000000
    37  O    2.180176   0.000000
    38  H    0.958081   2.995588   0.000000
    39  H    3.767977   2.220581   4.207534   0.000000
    40  Cu   3.376344   2.070829   4.333363   3.992274   0.000000
    41  Cl   4.749072   3.202352   5.635527   4.295699   2.280136
    42  O    2.958577   3.201486   3.742628   5.319589   2.338838
    43  O    4.914145   3.009535   5.780934   3.830515   2.323793
    44  H    5.445944   3.370507   6.308255   3.783543   2.815831
    45  H    4.976805   3.138712   5.758844   3.634777   2.966375
    46  H    2.299481   3.185538   2.955794   5.269544   2.883859
    47  H    3.455251   3.619903   4.174101   5.554723   2.853947
                   41         42         43         44         45
    41  Cl   0.000000
    42  O    3.374788   0.000000
    43  O    3.319916   4.655880   0.000000
    44  H    3.097005   5.124957   0.954412   0.000000
    45  H    4.133920   5.221931   0.954061   1.527052   0.000000
    46  H    4.085587   0.955425   5.114584   5.641548   5.543938
    47  H    3.193433   0.954343   5.150682   5.474296   5.787946
                   46         47
    46  H    0.000000
    47  H    1.529076   0.000000
 Stoichiometry    C10H27ClCuN2O6(2+,2)
 Framework group  C1[X(C10H27ClCuN2O6)]
 Deg. of freedom   135
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.41D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.644707   -1.515942    1.198799
      2          6           0       -4.055512   -0.205432    0.687786
      3          1           0       -3.887910   -2.207021    1.551232
      4          1           0       -5.228376   -2.014927    0.430113
      5          1           0       -5.305158   -1.302520    2.032348
      6          6           0       -5.179327    0.788236    0.402654
      7          1           0       -5.862252    0.389387   -0.342569
      8          1           0       -4.824785    1.750934    0.048871
      9          1           0       -5.742165    0.968749    1.312192
     10          6           0       -3.180815   -0.376139   -0.577435
     11          1           0       -3.406345    0.204902    1.457252
     12          6           0       -2.182711   -1.498154   -0.438963
     13          7           0       -2.394138    0.840927   -0.847789
     14          1           0       -3.823324   -0.613465   -1.419019
     15          1           0       -2.823863    1.652037   -0.434323
     16          1           0       -2.350340    1.014682   -1.840329
     17          8           0       -1.017409   -1.297837   -0.153230
     18          8           0       -2.650571   -2.689174   -0.651990
     19          1           0       -1.962504   -3.349690   -0.531244
     20          6           0        3.480401   -0.973287    0.956667
     21          6           0        4.802829   -0.449334    0.348577
     22          6           0        5.237026   -1.251939   -0.874201
     23          1           0        5.276277   -2.318061   -0.668151
     24          1           0        6.237766   -0.941202   -1.150771
     25          1           0        4.609822   -1.074354   -1.740988
     26          6           0        4.771888    1.047227    0.054834
     27          1           0        5.544721   -0.651062    1.120334
     28          1           0        5.750611    1.362364   -0.287936
     29          1           0        4.537914    1.650109    0.925144
     30          1           0        4.059121    1.288218   -0.732017
     31          7           0        3.211939   -0.293829    2.257975
     32          1           0        4.065629   -0.154592    2.784410
     33          1           0        2.580039   -0.821851    2.850764
     34          6           0        2.241772   -0.745788    0.115055
     35          1           0        3.569421   -2.035554    1.155840
     36          8           0        2.094526   -1.430186   -0.980981
     37          8           0        1.406609    0.054472    0.459758
     38          1           0        2.806489   -2.048676   -1.149791
     39          1           0        2.785951    0.614836    2.107298
     40         29           0       -0.448291    0.661205   -0.232741
     41         17           0        0.132900    2.858150   -0.418943
     42          8           0        0.087482    0.167242   -2.455152
     43          8           0       -1.031838    0.908835    2.002917
     44          1           0       -0.807623    1.778080    2.327019
     45          1           0       -0.787327    0.295275    2.691388
     46          1           0        0.691144   -0.562286   -2.582506
     47          1           0        0.458137    0.909015   -2.927550
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4620344      0.1493494      0.1378522
 Leave Link  202 at Thu Apr 15 02:04:32 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   699 symmetry adapted cartesian basis functions of A   symmetry.
 There are   673 symmetry adapted basis functions of A   symmetry.
   673 basis functions,  1038 primitive gaussians,   699 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2620.0076441586 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   47 NActive=   47 NUniq=   47 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   47.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      47
 GePol: Total number of spheres                      =      47
 GePol: Number of exposed spheres                    =      47 (100.00%)
 GePol: Number of points                             =    3144
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.85D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     214
 GePol: Fraction of low-weight points (<1% of avg)   =       6.81%
 GePol: Cavity surface area                          =    420.352 Ang**2
 GePol: Cavity volume                                =    461.016 Ang**3
 Leave Link  301 at Thu Apr 15 02:04:32 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   673 RedAO= T EigKep=  1.55D-06  NBF=   673
 NBsUse=   673 1.00D-06 EigRej= -1.00D+00 NBFU=   673
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   670   673   673   673   673 MxSgAt=    47 MxSgA2=    47.
 Leave Link  302 at Thu Apr 15 02:04:33 2021, MaxMem=  4294967296 cpu:        18.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Apr 15 02:04:33 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-27045.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999964    0.003356    0.000432   -0.007744 Ang=   0.97 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3059.11736543058    
 Leave Link  401 at Thu Apr 15 02:04:40 2021, MaxMem=  4294967296 cpu:       111.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1500776 IEndB=     1500776 NGot=  4294967296 MDV=  4293972461
 LenX=  4293972461 LenY=  4293483161
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    29654208.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for    382.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.90D-15 for   2849    191.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for    196.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.74D-13 for   2197   2139.
 E= -3058.24360650480    
 DIIS: error= 6.53D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3058.24360650480     IErMin= 1 ErrMin= 6.53D-03
 ErrMax= 6.53D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-01 BMatP= 3.62D-01
 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.53D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.453 Goal=   None    Shift=    0.000
 Gap=     0.452 Goal=   None    Shift=    0.000
 GapD=    0.452 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.15D-03 MaxDP=9.54D-01              OVMax= 5.92D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.07D-03    CP:  1.02D+00
 E= -3058.37959320388     Delta-E=       -0.135986699077 Rises=F Damp=F
 DIIS: error= 1.33D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3058.37959320388     IErMin= 2 ErrMin= 1.33D-03
 ErrMax= 1.33D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-03 BMatP= 3.62D-01
 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02
 Coeff-Com: -0.105D+00 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.103D+00 0.110D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.96D-04 MaxDP=3.39D-01 DE=-1.36D-01 OVMax= 1.32D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.64D-04    CP:  1.03D+00  1.14D+00
 E= -3058.38350493623     Delta-E=       -0.003911732350 Rises=F Damp=F
 DIIS: error= 9.26D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3058.38350493623     IErMin= 3 ErrMin= 9.26D-04
 ErrMax= 9.26D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-03 BMatP= 8.69D-03
 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.26D-03
 Coeff-Com: -0.498D-01 0.398D+00 0.652D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.494D-01 0.394D+00 0.655D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.03D-04 MaxDP=1.10D-01 DE=-3.91D-03 OVMax= 4.18D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.27D-04    CP:  1.04D+00  1.15D+00  9.76D-01
 E= -3058.38394610683     Delta-E=       -0.000441170601 Rises=F Damp=F
 DIIS: error= 2.58D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3058.38394610683     IErMin= 4 ErrMin= 2.58D-04
 ErrMax= 2.58D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-04 BMatP= 2.29D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03
 Coeff-Com: -0.887D-03-0.367D-01 0.232D+00 0.806D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.885D-03-0.366D-01 0.231D+00 0.806D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.46D-05 MaxDP=3.10D-02 DE=-4.41D-04 OVMax= 2.66D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.95D-05    CP:  1.03D+00  1.15D+00  1.05D+00  8.60D-01
 E= -3058.38402953568     Delta-E=       -0.000083428848 Rises=F Damp=F
 DIIS: error= 2.25D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3058.38402953568     IErMin= 5 ErrMin= 2.25D-04
 ErrMax= 2.25D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-05 BMatP= 2.99D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.25D-03
 Coeff-Com:  0.228D-02-0.417D-01 0.835D-01 0.412D+00 0.543D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.227D-02-0.416D-01 0.834D-01 0.411D+00 0.544D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.12D-05 MaxDP=2.23D-03 DE=-8.34D-05 OVMax= 1.62D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.32D-06    CP:  1.03D+00  1.15D+00  1.05D+00  8.84D-01  1.04D+00
 E= -3058.38405173199     Delta-E=       -0.000022196313 Rises=F Damp=F
 DIIS: error= 2.10D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3058.38405173199     IErMin= 6 ErrMin= 2.10D-04
 ErrMax= 2.10D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-05 BMatP= 6.35D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03
 Coeff-Com:  0.951D-03-0.729D-02-0.189D-01-0.228D-01 0.193D+00 0.855D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.949D-03-0.728D-02-0.188D-01-0.228D-01 0.193D+00 0.855D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.15D-05 MaxDP=2.97D-03 DE=-2.22D-05 OVMax= 2.44D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.46D-06    CP:  1.03D+00  1.15D+00  1.05D+00  8.86D-01  1.08D+00
                    CP:  1.48D+00
 E= -3058.38407676308     Delta-E=       -0.000025031087 Rises=F Damp=F
 DIIS: error= 1.97D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3058.38407676308     IErMin= 7 ErrMin= 1.97D-04
 ErrMax= 1.97D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-05 BMatP= 2.00D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03
 Coeff-Com: -0.724D-03 0.173D-01-0.453D-01-0.202D+00-0.212D+00 0.283D+00
 Coeff-Com:  0.116D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.722D-03 0.172D-01-0.452D-01-0.202D+00-0.211D+00 0.282D+00
 Coeff:      0.116D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.22D-05 MaxDP=3.28D-03 DE=-2.50D-05 OVMax= 3.83D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.92D-06    CP:  1.03D+00  1.15D+00  1.05D+00  8.75D-01  1.19D+00
                    CP:  1.92D+00  1.47D+00
 E= -3058.38411076199     Delta-E=       -0.000033998914 Rises=F Damp=F
 DIIS: error= 1.65D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3058.38411076199     IErMin= 8 ErrMin= 1.65D-04
 ErrMax= 1.65D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 1.47D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03
 Coeff-Com: -0.178D-02 0.219D-01-0.618D-02-0.106D+00-0.382D+00-0.936D+00
 Coeff-Com:  0.683D+00 0.173D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.178D-02 0.219D-01-0.617D-02-0.106D+00-0.382D+00-0.935D+00
 Coeff:      0.682D+00 0.173D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.06D-05 MaxDP=3.55D-03 DE=-3.40D-05 OVMax= 8.52D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.25D-06    CP:  1.03D+00  1.15D+00  1.05D+00  8.79D-01  1.29D+00
                    CP:  2.65D+00  2.57D+00  2.99D+00
 E= -3058.38416807078     Delta-E=       -0.000057308785 Rises=F Damp=F
 DIIS: error= 1.07D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3058.38416807078     IErMin= 9 ErrMin= 1.07D-04
 ErrMax= 1.07D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-06 BMatP= 1.10D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03
 Coeff-Com: -0.255D-03-0.431D-02 0.362D-01 0.123D+00 0.828D-02-0.765D+00
 Coeff-Com: -0.660D+00 0.842D+00 0.142D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.255D-03-0.431D-02 0.362D-01 0.123D+00 0.827D-02-0.764D+00
 Coeff:     -0.660D+00 0.841D+00 0.142D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.46D-05 MaxDP=4.24D-03 DE=-5.73D-05 OVMax= 9.86D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.01D-05    CP:  1.03D+00  1.15D+00  1.04D+00  8.89D-01  1.26D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.86D+00
 E= -3058.38420380166     Delta-E=       -0.000035730887 Rises=F Damp=F
 DIIS: error= 3.69D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3058.38420380166     IErMin=10 ErrMin= 3.69D-05
 ErrMax= 3.69D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-06 BMatP= 5.36D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.635D-03-0.120D-01 0.227D-01 0.113D+00 0.166D+00-0.596D-01
 Coeff-Com: -0.625D+00-0.251D+00 0.799D+00 0.848D+00
 Coeff:      0.635D-03-0.120D-01 0.227D-01 0.113D+00 0.166D+00-0.596D-01
 Coeff:     -0.625D+00-0.251D+00 0.799D+00 0.848D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.12D-05 MaxDP=1.73D-03 DE=-3.57D-05 OVMax= 4.43D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.60D-06    CP:  1.03D+00  1.15D+00  1.05D+00  8.87D-01  1.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.44D+00  1.47D+00
 E= -3058.38420986424     Delta-E=       -0.000006062582 Rises=F Damp=F
 DIIS: error= 1.45D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3058.38420986424     IErMin=11 ErrMin= 1.45D-05
 ErrMax= 1.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-07 BMatP= 1.93D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-03-0.106D-02-0.275D-02-0.608D-02 0.296D-01 0.114D+00
 Coeff-Com:  0.721D-01-0.233D+00-0.154D+00 0.131D+00 0.105D+01
 Coeff:      0.136D-03-0.106D-02-0.275D-02-0.608D-02 0.296D-01 0.114D+00
 Coeff:      0.721D-01-0.233D+00-0.154D+00 0.131D+00 0.105D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.06D-06 MaxDP=4.62D-04 DE=-6.06D-06 OVMax= 1.24D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.94D-06    CP:  1.03D+00  1.15D+00  1.05D+00  8.93D-01  1.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.62D+00  1.60D+00
                    CP:  1.25D+00
 E= -3058.38421052064     Delta-E=       -0.000000656395 Rises=F Damp=F
 DIIS: error= 1.08D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3058.38421052064     IErMin=12 ErrMin= 1.08D-05
 ErrMax= 1.08D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 3.09D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.951D-04 0.207D-02-0.442D-02-0.229D-01-0.174D-01 0.323D-02
 Coeff-Com:  0.163D+00-0.189D-01-0.172D+00-0.152D+00 0.313D+00 0.906D+00
 Coeff:     -0.951D-04 0.207D-02-0.442D-02-0.229D-01-0.174D-01 0.323D-02
 Coeff:      0.163D+00-0.189D-01-0.172D+00-0.152D+00 0.313D+00 0.906D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.14D-06 MaxDP=4.83D-04 DE=-6.56D-07 OVMax= 4.79D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.23D-06    CP:  1.03D+00  1.15D+00  1.05D+00  8.92D-01  1.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.72D+00  1.63D+00
                    CP:  1.40D+00  1.08D+00
 E= -3058.38421068726     Delta-E=       -0.000000166617 Rises=F Damp=F
 DIIS: error= 9.82D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3058.38421068726     IErMin=13 ErrMin= 9.82D-06
 ErrMax= 9.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-08 BMatP= 1.26D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.182D-04 0.110D-03 0.575D-03 0.103D-02-0.212D-02-0.260D-01
 Coeff-Com: -0.580D-02 0.310D-01 0.253D-01-0.224D-01-0.120D+00 0.113D+00
 Coeff-Com:  0.101D+01
 Coeff:     -0.182D-04 0.110D-03 0.575D-03 0.103D-02-0.212D-02-0.260D-01
 Coeff:     -0.580D-02 0.310D-01 0.253D-01-0.224D-01-0.120D+00 0.113D+00
 Coeff:      0.101D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.58D-07 MaxDP=2.93D-04 DE=-1.67D-07 OVMax= 1.94D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.29D-07    CP:  1.03D+00  1.15D+00  1.05D+00  8.91D-01  1.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.73D+00  1.64D+00
                    CP:  1.47D+00  1.17D+00  1.28D+00
 E= -3058.38421077527     Delta-E=       -0.000000088016 Rises=F Damp=F
 DIIS: error= 8.99D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3058.38421077527     IErMin=14 ErrMin= 8.99D-06
 ErrMax= 8.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-08 BMatP= 5.16D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.357D-04-0.711D-03 0.130D-02 0.763D-02 0.361D-02 0.996D-02
 Coeff-Com: -0.596D-01 0.823D-02 0.506D-01 0.554D-01-0.122D+00-0.418D+00
 Coeff-Com: -0.121D+00 0.158D+01
 Coeff:      0.357D-04-0.711D-03 0.130D-02 0.763D-02 0.361D-02 0.996D-02
 Coeff:     -0.596D-01 0.823D-02 0.506D-01 0.554D-01-0.122D+00-0.418D+00
 Coeff:     -0.121D+00 0.158D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.23D-07 MaxDP=1.43D-04 DE=-8.80D-08 OVMax= 2.40D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.27D-07    CP:  1.03D+00  1.15D+00  1.05D+00  8.91D-01  1.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.74D+00  1.64D+00
                    CP:  1.48D+00  1.28D+00  1.55D+00  1.45D+00
 E= -3058.38421090156     Delta-E=       -0.000000126290 Rises=F Damp=F
 DIIS: error= 7.26D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3058.38421090156     IErMin=15 ErrMin= 7.26D-06
 ErrMax= 7.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-08 BMatP= 3.87D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.257D-04-0.349D-03 0.114D-03 0.225D-02 0.331D-02 0.211D-01
 Coeff-Com: -0.130D-01-0.244D-01 0.571D-02 0.354D-01 0.293D-01-0.308D+00
 Coeff-Com: -0.989D+00 0.646D+00 0.159D+01
 Coeff:      0.257D-04-0.349D-03 0.114D-03 0.225D-02 0.331D-02 0.211D-01
 Coeff:     -0.130D-01-0.244D-01 0.571D-02 0.354D-01 0.293D-01-0.308D+00
 Coeff:     -0.989D+00 0.646D+00 0.159D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.18D-06 MaxDP=2.04D-04 DE=-1.26D-07 OVMax= 3.68D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.40D-07    CP:  1.03D+00  1.15D+00  1.05D+00  8.91D-01  1.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.75D+00  1.65D+00
                    CP:  1.53D+00  1.44D+00  1.90D+00  2.56D+00  2.17D+00
 E= -3058.38421105109     Delta-E=       -0.000000149530 Rises=F Damp=F
 DIIS: error= 4.44D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3058.38421105109     IErMin=16 ErrMin= 4.44D-06
 ErrMax= 4.44D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 2.77D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.168D-04 0.424D-03-0.107D-02-0.530D-02-0.138D-02 0.278D-02
 Coeff-Com:  0.416D-01-0.199D-01-0.376D-01-0.275D-01 0.126D+00 0.220D+00
 Coeff-Com: -0.444D+00-0.110D+01 0.940D+00 0.130D+01
 Coeff:     -0.168D-04 0.424D-03-0.107D-02-0.530D-02-0.138D-02 0.278D-02
 Coeff:      0.416D-01-0.199D-01-0.376D-01-0.275D-01 0.126D+00 0.220D+00
 Coeff:     -0.444D+00-0.110D+01 0.940D+00 0.130D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.17D-06 MaxDP=1.43D-04 DE=-1.50D-07 OVMax= 3.92D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.10D-07    CP:  1.03D+00  1.15D+00  1.05D+00  8.91D-01  1.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.75D+00  1.65D+00
                    CP:  1.56D+00  1.54D+00  2.18D+00  3.00D+00  3.00D+00
                    CP:  2.10D+00
 E= -3058.38421113653     Delta-E=       -0.000000085437 Rises=F Damp=F
 DIIS: error= 1.89D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3058.38421113653     IErMin=17 ErrMin= 1.89D-06
 ErrMax= 1.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-09 BMatP= 1.45D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-04 0.325D-03-0.686D-03-0.343D-02-0.385D-02 0.149D-02
 Coeff-Com:  0.166D-01 0.460D-02-0.283D-01-0.219D-01 0.617D-01 0.248D+00
 Coeff-Com:  0.174D+00-0.748D+00-0.200D+00 0.534D+00 0.966D+00
 Coeff:     -0.149D-04 0.325D-03-0.686D-03-0.343D-02-0.385D-02 0.149D-02
 Coeff:      0.166D-01 0.460D-02-0.283D-01-0.219D-01 0.617D-01 0.248D+00
 Coeff:      0.174D+00-0.748D+00-0.200D+00 0.534D+00 0.966D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.37D-07 MaxDP=1.46D-04 DE=-8.54D-08 OVMax= 1.57D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.71D-07    CP:  1.03D+00  1.15D+00  1.05D+00  8.91D-01  1.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.73D+00  1.65D+00
                    CP:  1.54D+00  1.58D+00  2.08D+00  3.00D+00  3.00D+00
                    CP:  2.77D+00  1.79D+00
 E= -3058.38421115161     Delta-E=       -0.000000015079 Rises=F Damp=F
 DIIS: error= 1.38D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3058.38421115161     IErMin=18 ErrMin= 1.38D-06
 ErrMax= 1.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 6.47D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.220D-05 0.226D-04-0.930D-05 0.938D-04-0.204D-02 0.200D-02
 Coeff-Com: -0.788D-02 0.101D-01-0.228D-02-0.641D-03-0.127D-01 0.404D-01
 Coeff-Com:  0.194D+00 0.206D-01-0.336D+00-0.188D+00 0.324D+00 0.959D+00
 Coeff:     -0.220D-05 0.226D-04-0.930D-05 0.938D-04-0.204D-02 0.200D-02
 Coeff:     -0.788D-02 0.101D-01-0.228D-02-0.641D-03-0.127D-01 0.404D-01
 Coeff:      0.194D+00 0.206D-01-0.336D+00-0.188D+00 0.324D+00 0.959D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.26D-07 MaxDP=9.77D-05 DE=-1.51D-08 OVMax= 5.79D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.02D-07    CP:  1.03D+00  1.15D+00  1.05D+00  8.92D-01  1.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.72D+00  1.65D+00
                    CP:  1.54D+00  1.60D+00  2.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.13D+00  1.31D+00
 E= -3058.38421115476     Delta-E=       -0.000000003153 Rises=F Damp=F
 DIIS: error= 1.27D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3058.38421115476     IErMin=19 ErrMin= 1.27D-06
 ErrMax= 1.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-10 BMatP= 1.64D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.229D-05-0.639D-04 0.171D-03 0.820D-03 0.494D-03-0.986D-03
 Coeff-Com: -0.493D-02 0.163D-02 0.719D-02 0.327D-02-0.217D-01-0.473D-01
 Coeff-Com:  0.103D-01 0.166D+00-0.224D-01-0.163D+00-0.146D+00 0.239D+00
 Coeff-Com:  0.977D+00
 Coeff:      0.229D-05-0.639D-04 0.171D-03 0.820D-03 0.494D-03-0.986D-03
 Coeff:     -0.493D-02 0.163D-02 0.719D-02 0.327D-02-0.217D-01-0.473D-01
 Coeff:      0.103D-01 0.166D+00-0.224D-01-0.163D+00-0.146D+00 0.239D+00
 Coeff:      0.977D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.17D-07 MaxDP=3.26D-05 DE=-3.15D-09 OVMax= 2.41D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.58D-08    CP:  1.03D+00  1.15D+00  1.05D+00  8.92D-01  1.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.72D+00  1.65D+00
                    CP:  1.54D+00  1.60D+00  2.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.23D+00  1.42D+00  1.49D+00
 E= -3058.38421115627     Delta-E=       -0.000000001509 Rises=F Damp=F
 DIIS: error= 1.16D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38421115627     IErMin=20 ErrMin= 1.16D-06
 ErrMax= 1.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-10 BMatP= 6.30D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.607D-07 0.710D-06 0.590D-05-0.756D-04 0.579D-03-0.122D-02
 Coeff-Com:  0.282D-02-0.260D-02 0.819D-03-0.406D-03 0.201D-02-0.887D-02
 Coeff-Com: -0.473D-01-0.121D-01 0.840D-01 0.565D-01-0.617D-01-0.283D+00
 Coeff-Com: -0.372D-01 0.131D+01
 Coeff:      0.607D-07 0.710D-06 0.590D-05-0.756D-04 0.579D-03-0.122D-02
 Coeff:      0.282D-02-0.260D-02 0.819D-03-0.406D-03 0.201D-02-0.887D-02
 Coeff:     -0.473D-01-0.121D-01 0.840D-01 0.565D-01-0.617D-01-0.283D+00
 Coeff:     -0.372D-01 0.131D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.21D-08 MaxDP=8.74D-06 DE=-1.51D-09 OVMax= 2.27D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3058.38421115732     Delta-E=       -0.000000001054 Rises=F Damp=F
 DIIS: error= 1.05D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38421115732     IErMin=20 ErrMin= 1.05D-06
 ErrMax= 1.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-10 BMatP= 4.51D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.417D-04-0.158D-03-0.723D-03-0.383D-03 0.126D-02 0.430D-02
 Coeff-Com: -0.190D-02-0.758D-02-0.241D-02 0.257D-01 0.559D-01-0.156D-01
 Coeff-Com: -0.190D+00 0.200D-01 0.194D+00 0.190D+00-0.356D+00-0.124D+01
 Coeff-Com:  0.249D+00 0.207D+01
 Coeff:      0.417D-04-0.158D-03-0.723D-03-0.383D-03 0.126D-02 0.430D-02
 Coeff:     -0.190D-02-0.758D-02-0.241D-02 0.257D-01 0.559D-01-0.156D-01
 Coeff:     -0.190D+00 0.200D-01 0.194D+00 0.190D+00-0.356D+00-0.124D+01
 Coeff:      0.249D+00 0.207D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.44D-07 MaxDP=6.55D-05 DE=-1.05D-09 OVMax= 5.35D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.01D-07    CP:  1.00D+00
 E= -3058.38421115974     Delta-E=       -0.000000002417 Rises=F Damp=F
 DIIS: error= 7.85D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38421115974     IErMin=20 ErrMin= 7.85D-07
 ErrMax= 7.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-10 BMatP= 3.62D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.296D-04-0.929D-05-0.684D-03 0.182D-02-0.249D-02 0.228D-02
 Coeff-Com: -0.253D-02-0.177D-03 0.487D-02 0.267D-01 0.415D-01-0.461D-01
 Coeff-Com: -0.697D-01-0.129D-02 0.102D+00 0.157D+00-0.236D+00-0.122D+01
 Coeff-Com:  0.474D+00 0.177D+01
 Coeff:     -0.296D-04-0.929D-05-0.684D-03 0.182D-02-0.249D-02 0.228D-02
 Coeff:     -0.253D-02-0.177D-03 0.487D-02 0.267D-01 0.415D-01-0.461D-01
 Coeff:     -0.697D-01-0.129D-02 0.102D+00 0.157D+00-0.236D+00-0.122D+01
 Coeff:      0.474D+00 0.177D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.55D-07 MaxDP=4.30D-05 DE=-2.42D-09 OVMax= 7.01D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.61D-08    CP:  1.00D+00  2.13D+00
 E= -3058.38421116154     Delta-E=       -0.000000001794 Rises=F Damp=F
 DIIS: error= 4.32D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38421116154     IErMin=20 ErrMin= 4.32D-07
 ErrMax= 4.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-11 BMatP= 2.17D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.559D-04-0.130D-03-0.114D-03-0.903D-03 0.112D-02 0.190D-02
 Coeff-Com: -0.409D-03-0.109D-01-0.175D-01 0.933D-02 0.664D-01-0.315D-02
 Coeff-Com: -0.815D-01-0.851D-01 0.181D+00 0.616D+00-0.310D+00-0.107D+01
 Coeff-Com:  0.296D+00 0.140D+01
 Coeff:      0.559D-04-0.130D-03-0.114D-03-0.903D-03 0.112D-02 0.190D-02
 Coeff:     -0.409D-03-0.109D-01-0.175D-01 0.933D-02 0.664D-01-0.315D-02
 Coeff:     -0.815D-01-0.851D-01 0.181D+00 0.616D+00-0.310D+00-0.107D+01
 Coeff:      0.296D+00 0.140D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.82D-07 MaxDP=2.85D-05 DE=-1.79D-09 OVMax= 4.89D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.52D-08    CP:  1.00D+00  2.86D+00  2.02D+00
 E= -3058.38421116252     Delta-E=       -0.000000000984 Rises=F Damp=F
 DIIS: error= 1.92D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38421116252     IErMin=20 ErrMin= 1.92D-07
 ErrMax= 1.92D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-11 BMatP= 8.95D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.321D-03-0.670D-03 0.106D-02-0.111D-02 0.151D-02 0.659D-04
 Coeff-Com: -0.451D-02-0.176D-01-0.212D-01 0.406D-01 0.368D-01-0.216D-01
 Coeff-Com: -0.751D-01-0.235D-01 0.300D+00 0.451D+00-0.543D+00-0.686D+00
 Coeff-Com:  0.442D+00 0.112D+01
 Coeff:      0.321D-03-0.670D-03 0.106D-02-0.111D-02 0.151D-02 0.659D-04
 Coeff:     -0.451D-02-0.176D-01-0.212D-01 0.406D-01 0.368D-01-0.216D-01
 Coeff:     -0.751D-01-0.235D-01 0.300D+00 0.451D+00-0.543D+00-0.686D+00
 Coeff:      0.442D+00 0.112D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.65D-08 MaxDP=1.06D-05 DE=-9.84D-10 OVMax= 2.36D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.70D-08    CP:  1.00D+00  3.00D+00  2.49D+00  1.36D+00
 E= -3058.38421116268     Delta-E=       -0.000000000157 Rises=F Damp=F
 DIIS: error= 7.81D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38421116268     IErMin=20 ErrMin= 7.81D-08
 ErrMax= 7.81D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 3.33D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.495D-04 0.205D-03-0.280D-03-0.418D-03 0.448D-03 0.351D-02
 Coeff-Com:  0.314D-02-0.642D-02-0.141D-01 0.130D-02 0.237D-01 0.262D-01
 Coeff-Com: -0.616D-01-0.196D+00 0.164D+00 0.337D+00-0.208D+00-0.486D+00
 Coeff-Com:  0.192D+00 0.122D+01
 Coeff:     -0.495D-04 0.205D-03-0.280D-03-0.418D-03 0.448D-03 0.351D-02
 Coeff:      0.314D-02-0.642D-02-0.141D-01 0.130D-02 0.237D-01 0.262D-01
 Coeff:     -0.616D-01-0.196D+00 0.164D+00 0.337D+00-0.208D+00-0.486D+00
 Coeff:      0.192D+00 0.122D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.67D-08 MaxDP=1.76D-05 DE=-1.57D-10 OVMax= 1.06D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.63D-08    CP:  1.00D+00  3.00D+00  2.52D+00  1.35D+00  1.88D+00
 E= -3058.38421116264     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 6.22D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3058.38421116268     IErMin=20 ErrMin= 6.22D-08
 ErrMax= 6.22D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-12 BMatP= 1.02D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.139D-03-0.105D-03-0.277D-03-0.512D-04 0.151D-02 0.267D-02
 Coeff-Com: -0.245D-02-0.104D-01 0.430D-02 0.120D-01 0.557D-02-0.291D-01
 Coeff-Com: -0.675D-01 0.321D-01 0.119D+00 0.966D-02-0.161D+00-0.128D+00
 Coeff-Com:  0.236D+00 0.975D+00
 Coeff:      0.139D-03-0.105D-03-0.277D-03-0.512D-04 0.151D-02 0.267D-02
 Coeff:     -0.245D-02-0.104D-01 0.430D-02 0.120D-01 0.557D-02-0.291D-01
 Coeff:     -0.675D-01 0.321D-01 0.119D+00 0.966D-02-0.161D+00-0.128D+00
 Coeff:      0.236D+00 0.975D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.67D-08 MaxDP=4.31D-06 DE= 3.64D-11 OVMax= 2.74D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  5.67D-09    CP:  1.00D+00  3.00D+00  2.53D+00  1.39D+00  2.11D+00
                    CP:  1.19D+00
 E= -3058.38421116276     Delta-E=       -0.000000000122 Rises=F Damp=F
 DIIS: error= 6.11D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38421116276     IErMin=20 ErrMin= 6.11D-08
 ErrMax= 6.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-12 BMatP= 3.14D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-03-0.348D-05-0.196D-03-0.802D-03-0.278D-03 0.160D-02
 Coeff-Com:  0.216D-02 0.211D-03-0.524D-02-0.634D-02 0.163D-01 0.496D-01
 Coeff-Com: -0.583D-01-0.856D-01 0.840D-01 0.128D+00-0.952D-01-0.364D+00
 Coeff-Com:  0.174D+00 0.116D+01
 Coeff:      0.107D-03-0.348D-05-0.196D-03-0.802D-03-0.278D-03 0.160D-02
 Coeff:      0.216D-02 0.211D-03-0.524D-02-0.634D-02 0.163D-01 0.496D-01
 Coeff:     -0.583D-01-0.856D-01 0.840D-01 0.128D+00-0.952D-01-0.364D+00
 Coeff:      0.174D+00 0.116D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.62D-09 MaxDP=2.18D-06 DE=-1.22D-10 OVMax= 1.77D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  3.72D-09    CP:  1.00D+00  3.00D+00  2.52D+00  1.42D+00  2.22D+00
                    CP:  1.28D+00  1.32D+00
 E= -3058.38421116270     Delta-E=        0.000000000065 Rises=F Damp=F
 DIIS: error= 5.27D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3058.38421116276     IErMin=20 ErrMin= 5.27D-08
 ErrMax= 5.27D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-13 BMatP= 1.48D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.931D-04 0.355D-04-0.556D-03-0.168D-02 0.453D-05 0.635D-02
 Coeff-Com: -0.122D-02-0.638D-02-0.363D-02 0.142D-01 0.353D-01-0.220D-01
 Coeff-Com: -0.586D-01 0.948D-02 0.772D-01 0.286D-01-0.140D+00-0.261D+00
 Coeff-Com:  0.111D+00 0.121D+01
 Coeff:      0.931D-04 0.355D-04-0.556D-03-0.168D-02 0.453D-05 0.635D-02
 Coeff:     -0.122D-02-0.638D-02-0.363D-02 0.142D-01 0.353D-01-0.220D-01
 Coeff:     -0.586D-01 0.948D-02 0.772D-01 0.286D-01-0.140D+00-0.261D+00
 Coeff:      0.111D+00 0.121D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.32D-09 MaxDP=1.90D-06 DE= 6.55D-11 OVMax= 1.75D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.66D-09    CP:  1.00D+00  3.00D+00  2.55D+00  1.43D+00  2.22D+00
                    CP:  1.30D+00  1.43D+00  1.42D+00
 E= -3058.38421116282     Delta-E=       -0.000000000119 Rises=F Damp=F
 DIIS: error= 4.20D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38421116282     IErMin=20 ErrMin= 4.20D-08
 ErrMax= 4.20D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-13 BMatP= 9.16D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.676D-04 0.157D-03-0.103D-02-0.156D-02 0.354D-02 0.139D-03
 Coeff-Com: -0.158D-02-0.895D-03-0.258D-02-0.928D-03 0.319D-01 0.499D-02
 Coeff-Com: -0.536D-01-0.246D-01 0.717D-01 0.126D+00-0.166D+00-0.670D+00
 Coeff-Com:  0.167D+00 0.152D+01
 Coeff:      0.676D-04 0.157D-03-0.103D-02-0.156D-02 0.354D-02 0.139D-03
 Coeff:     -0.158D-02-0.895D-03-0.258D-02-0.928D-03 0.319D-01 0.499D-02
 Coeff:     -0.536D-01-0.246D-01 0.717D-01 0.126D+00-0.166D+00-0.670D+00
 Coeff:      0.167D+00 0.152D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.49D-09 MaxDP=6.20D-07 DE=-1.19D-10 OVMax= 2.53D-06

 Error on total polarization charges =  0.01443
 SCF Done:  E(UBHandHLYP) =  -3058.38421116     A.U. after   29 cycles
            NFock= 29  Conv=0.45D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 3.053487570964D+03 PE=-1.245268859681D+04 EE= 3.720809170524D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Apr 15 02:24:23 2021, MaxMem=  4294967296 cpu:     18856.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   673
 NBasis=   673 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    673 NOA=    97 NOB=    96 NVA=   576 NVB=   577

 **** Warning!!: The largest alpha MO coefficient is  0.13821744D+03


 **** Warning!!: The largest beta MO coefficient is  0.14037638D+03

 Leave Link  801 at Thu Apr 15 02:24:24 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    47.
 Will process     48 centers per pass.
 Leave Link 1101 at Thu Apr 15 02:24:28 2021, MaxMem=  4294967296 cpu:        64.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Apr 15 02:24:28 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    47.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966816.
 G2DrvN: will do    48 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Apr 15 02:46:05 2021, MaxMem=  4294967296 cpu:     20598.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=11111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965476 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat= 144 IRICut=     360 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  144 NMatS0=    144 NMatT0=    0 NMatD0=  144 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   144 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    141 vectors produced by pass  0 Test12= 1.11D-13 1.00D-09 XBig12= 1.57D+02 2.45D+00.
 AX will form   141 AO Fock derivatives at one time.
    141 vectors produced by pass  1 Test12= 1.11D-13 1.00D-09 XBig12= 1.02D+01 3.67D-01.
    141 vectors produced by pass  2 Test12= 1.11D-13 1.00D-09 XBig12= 2.69D-01 1.35D-01.
    141 vectors produced by pass  3 Test12= 1.11D-13 1.00D-09 XBig12= 3.81D-03 6.31D-03.
    141 vectors produced by pass  4 Test12= 1.11D-13 1.00D-09 XBig12= 4.30D-05 6.91D-04.
    141 vectors produced by pass  5 Test12= 1.11D-13 1.00D-09 XBig12= 4.10D-07 4.41D-05.
    122 vectors produced by pass  6 Test12= 1.11D-13 1.00D-09 XBig12= 3.73D-09 3.58D-06.
     37 vectors produced by pass  7 Test12= 1.11D-13 1.00D-09 XBig12= 4.37D-11 3.72D-07.
      3 vectors produced by pass  8 Test12= 1.11D-13 1.00D-09 XBig12= 4.01D-13 4.42D-08.
      3 vectors produced by pass  9 Test12= 1.11D-13 1.00D-09 XBig12= 1.39D-14 5.14D-09.
      1 vectors produced by pass 10 Test12= 1.11D-13 1.00D-09 XBig12= 1.15D-15 2.11D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.76D-15
 Solved reduced A of dimension  1012 with   144 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      229.62 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Apr 15 05:14:41 2021, MaxMem=  4294967296 cpu:    141574.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Thu Apr 15 05:15:06 2021, MaxMem=  4294967296 cpu:       410.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Apr 15 05:15:07 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Apr 15 05:28:30 2021, MaxMem=  4294967296 cpu:     12830.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 5.52136858D+00-4.65525263D+00 3.33972134D+00
 Polarizability= 2.43179717D+02 1.10390138D+00 2.37246976D+02
                -4.37579687D+00 4.78714855D+00 2.08447744D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000083541    0.000075781    0.000098170
      2        6           0.000032697    0.000336528    0.000068503
      3        1           0.000019503    0.000071591   -0.000052340
      4        1           0.000085075    0.000056670    0.000093582
      5        1          -0.000019626    0.000044090   -0.000005812
      6        6           0.000022958   -0.000040379    0.000091327
      7        1          -0.000070088    0.000030748   -0.000081519
      8        1           0.000074577    0.000189318   -0.000039360
      9        1          -0.000009372    0.000086756   -0.000073202
     10        6          -0.000059111   -0.000214169   -0.000447038
     11        1          -0.000132877    0.000011145    0.000011894
     12        6          -0.000032202   -0.000033206    0.000163920
     13        7          -0.000208164   -0.000294757   -0.000591159
     14        1          -0.000086493   -0.000234955    0.000137707
     15        1          -0.000211163   -0.000308879    0.000175199
     16        1          -0.000017413    0.000426696    0.000054252
     17        8           0.000052037   -0.000132653    0.000414684
     18        8          -0.000044317   -0.000024769   -0.000197651
     19        1          -0.000082617    0.000041977   -0.000020214
     20        6          -0.000827204    0.000923833    0.000430652
     21        6           0.000192298   -0.000447014   -0.000059392
     22        6           0.000385595   -0.000973455    0.001074838
     23        1          -0.000540847    0.000306874    0.000010188
     24        1           0.000068662   -0.000190368   -0.000105491
     25        1          -0.000850239    0.000837930   -0.000549119
     26        6          -0.000285078   -0.000105077   -0.002090597
     27        1          -0.001325627    0.001744206    0.000122305
     28        1           0.000177351   -0.000331391   -0.000073357
     29        1          -0.000450323    0.000047316    0.000570596
     30        1           0.000634024   -0.000615237    0.001162349
     31        7           0.001953247   -0.000876524    0.000650842
     32        1           0.002312651   -0.001228475    0.000744556
     33        1          -0.000511380   -0.000423293   -0.000527291
     34        6          -0.001721688   -0.000411105   -0.002583358
     35        1           0.000527479    0.000959787    0.000974493
     36        8           0.001871300   -0.000093768    0.000627913
     37        8           0.002031338    0.001181852    0.000299965
     38        1          -0.000566933   -0.001108511   -0.000942766
     39        1          -0.001733122    0.000745792    0.000593596
     40       29          -0.000653826   -0.000172412    0.000106632
     41       17          -0.000211310    0.000108731    0.000087538
     42        8           0.000295234   -0.000432202   -0.000116229
     43        8           0.000129380   -0.000153011    0.000119083
     44        1           0.000030327    0.000084126   -0.000034389
     45        1           0.000086964   -0.000128432   -0.000138036
     46        1          -0.000497579    0.000908188    0.000017905
     47        1           0.000249445   -0.000245895   -0.000174370
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002583358 RMS     0.000669968
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Apr 15 05:28:31 2021, MaxMem=  4294967296 cpu:         8.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.004059911 RMS     0.000620992
 Search for a local minimum.
 Step number   5 out of a maximum of  282
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .62099D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.69190.
 Iteration  1 RMS(Cart)=  0.16103565 RMS(Int)=  0.00496385
 Iteration  2 RMS(Cart)=  0.01391261 RMS(Int)=  0.00004757
 Iteration  3 RMS(Cart)=  0.00007682 RMS(Int)=  0.00004072
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004072
 ITry= 1 IFail=0 DXMaxC= 8.06D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88189  -0.00017  -0.00076   0.00000  -0.00076   2.88113
    R2        2.04801  -0.00004  -0.00012   0.00000  -0.00012   2.04789
    R3        2.05323  -0.00013  -0.00018   0.00000  -0.00018   2.05305
    R4        2.04976   0.00000   0.00008   0.00000   0.00008   2.04984
    R5        2.88555   0.00016   0.00073   0.00000   0.00073   2.88628
    R6        2.92451   0.00009   0.00010   0.00000   0.00010   2.92461
    R7        2.05439  -0.00007   0.00015   0.00000   0.00015   2.05454
    R8        2.05348   0.00010   0.00004   0.00000   0.00004   2.05353
    R9        2.05072   0.00020   0.00024   0.00000   0.00024   2.05096
   R10        2.04983  -0.00005  -0.00014   0.00000  -0.00014   2.04970
   R11        2.84986   0.00020   0.00109   0.00000   0.00107   2.85093
   R12        2.78579  -0.00043  -0.00173   0.00000  -0.00174   2.78405
   R13        2.05051  -0.00003   0.00041   0.00000   0.00041   2.05092
   R14        2.29872   0.00062   0.00050   0.00000   0.00049   2.29921
   R15        2.45141   0.00010  -0.00011   0.00000  -0.00011   2.45130
   R16        1.90246  -0.00005  -0.00014   0.00000  -0.00014   1.90231
   R17        1.90595   0.00008  -0.00044   0.00000  -0.00044   1.90551
   R18        3.87136   0.00039  -0.00363   0.00000  -0.00362   3.86774
   R19        3.85803   0.00035  -0.00346   0.00000  -0.00345   3.85458
   R20        1.81679  -0.00009  -0.00008   0.00000  -0.00008   1.81671
   R21        2.92335  -0.00161   0.00327   0.00000   0.00327   2.92662
   R22        2.82015   0.00040  -0.00369   0.00000  -0.00369   2.81646
   R23        2.86234   0.00126  -0.00403   0.00000  -0.00403   2.85831
   R24        2.04929  -0.00087  -0.00044   0.00000  -0.00044   2.04885
   R25        2.88323  -0.00065  -0.00106   0.00000  -0.00106   2.88218
   R26        2.88265  -0.00096   0.00223   0.00000   0.00223   2.88487
   R27        2.05859  -0.00132  -0.00176   0.00000  -0.00176   2.05683
   R28        2.05330  -0.00033  -0.00083   0.00000  -0.00083   2.05247
   R29        2.04800   0.00003  -0.00019   0.00000  -0.00019   2.04782
   R30        2.04949   0.00115   0.00054   0.00000   0.00054   2.05003
   R31        2.04815   0.00007   0.00010   0.00000   0.00010   2.04825
   R32        2.04898   0.00063   0.00194   0.00000   0.00194   2.05092
   R33        2.05733  -0.00141  -0.00114   0.00000  -0.00114   2.05619
   R34        1.91349   0.00227   0.00183   0.00000   0.00183   1.91531
   R35        1.91740   0.00031  -0.00012   0.00000  -0.00012   1.91728
   R36        1.91771   0.00138   0.00106   0.00000   0.00106   1.91877
   R37        2.45764   0.00066   0.00082   0.00000   0.00080   2.45845
   R38        2.28081   0.00011  -0.00013   0.00000  -0.00010   2.28071
   R39        1.81051   0.00051   0.00033   0.00000   0.00033   1.81084
   R40        4.34539   0.00017  -0.01940   0.00000  -0.01944   4.32595
   R41        3.91330   0.00115   0.00330   0.00000   0.00335   3.91665
   R42        4.30883   0.00006   0.00373   0.00000   0.00373   4.31257
   R43        4.41976   0.00019   0.01805   0.00000   0.01805   4.43781
   R44        4.39133  -0.00010  -0.01023   0.00000  -0.01023   4.38111
   R45        1.80549  -0.00087  -0.00041   0.00000  -0.00044   1.80505
   R46        1.80345  -0.00003   0.00018   0.00000   0.00018   1.80362
   R47        1.80358   0.00005   0.00010   0.00000   0.00010   1.80368
   R48        1.80291   0.00004   0.00006   0.00000   0.00006   1.80298
    A1        1.96833  -0.00009  -0.00091   0.00000  -0.00091   1.96742
    A2        1.94457  -0.00001   0.00028   0.00000   0.00028   1.94485
    A3        1.90039  -0.00001  -0.00016   0.00000  -0.00016   1.90023
    A4        1.88845   0.00003   0.00044   0.00000   0.00044   1.88889
    A5        1.87628   0.00007   0.00037   0.00000   0.00037   1.87665
    A6        1.88278   0.00002   0.00002   0.00000   0.00002   1.88280
    A7        1.91498   0.00016   0.00036   0.00000   0.00036   1.91534
    A8        1.97961   0.00022   0.00320   0.00000   0.00319   1.98281
    A9        1.89429  -0.00012  -0.00063   0.00000  -0.00063   1.89367
   A10        1.91250  -0.00036  -0.00255   0.00000  -0.00255   1.90995
   A11        1.90289   0.00001   0.00077   0.00000   0.00077   1.90366
   A12        1.85749   0.00009  -0.00122   0.00000  -0.00122   1.85628
   A13        1.93023   0.00005  -0.00072   0.00000  -0.00072   1.92951
   A14        1.97982  -0.00005   0.00090   0.00000   0.00090   1.98073
   A15        1.91092   0.00012   0.00079   0.00000   0.00079   1.91171
   A16        1.88321  -0.00002  -0.00087   0.00000  -0.00087   1.88234
   A17        1.88601  -0.00005  -0.00020   0.00000  -0.00020   1.88581
   A18        1.87051  -0.00005   0.00005   0.00000   0.00005   1.87057
   A19        1.96175   0.00085   0.00713   0.00000   0.00713   1.96889
   A20        1.93958  -0.00100  -0.00582   0.00000  -0.00582   1.93375
   A21        1.90026  -0.00004  -0.00068   0.00000  -0.00068   1.89959
   A22        1.85240   0.00000   0.00078   0.00000   0.00078   1.85318
   A23        1.87589  -0.00020  -0.00272   0.00000  -0.00272   1.87316
   A24        1.93298   0.00043   0.00150   0.00000   0.00150   1.93448
   A25        2.13302   0.00004   0.00163   0.00000   0.00164   2.13466
   A26        2.01453  -0.00023  -0.00142   0.00000  -0.00142   2.01310
   A27        2.13562   0.00019  -0.00025   0.00000  -0.00025   2.13537
   A28        1.94127  -0.00051  -0.00089   0.00000  -0.00090   1.94037
   A29        1.92397   0.00031   0.00255   0.00000   0.00254   1.92651
   A30        1.95992   0.00026   0.00175   0.00000   0.00179   1.96171
   A31        1.85866   0.00002   0.00132   0.00000   0.00133   1.85999
   A32        1.93137   0.00025   0.00048   0.00000   0.00047   1.93184
   A33        1.84348  -0.00031  -0.00540   0.00000  -0.00540   1.83807
   A34        1.99975  -0.00013   0.00030   0.00000   0.00036   2.00011
   A35        1.93054   0.00006   0.00048   0.00000   0.00048   1.93102
   A36        1.92020   0.00006  -0.00273   0.00000  -0.00275   1.91745
   A37        2.01503  -0.00329  -0.02757   0.00000  -0.02759   1.98744
   A38        1.91112   0.00105   0.00871   0.00000   0.00869   1.91981
   A39        1.84317   0.00406   0.01300   0.00000   0.01307   1.85623
   A40        1.87612  -0.00216  -0.00010   0.00000  -0.00006   1.87605
   A41        1.89263   0.00034   0.01016   0.00000   0.01017   1.90279
   A42        1.96074  -0.00140  -0.00389   0.00000  -0.00389   1.95685
   A43        1.97212   0.00107  -0.00148   0.00000  -0.00148   1.97065
   A44        1.81417  -0.00005   0.00252   0.00000   0.00252   1.81670
   A45        1.94715   0.00001   0.00269   0.00000   0.00270   1.94985
   A46        1.85100   0.00102   0.00628   0.00000   0.00627   1.85727
   A47        1.90912  -0.00065  -0.00581   0.00000  -0.00581   1.90331
   A48        1.95460  -0.00010  -0.00112   0.00000  -0.00111   1.95348
   A49        1.89281   0.00049   0.00178   0.00000   0.00178   1.89459
   A50        1.97122  -0.00095  -0.00218   0.00000  -0.00218   1.96904
   A51        1.87168   0.00007   0.00053   0.00000   0.00053   1.87221
   A52        1.91040   0.00039  -0.00360   0.00000  -0.00359   1.90680
   A53        1.85783   0.00016   0.00512   0.00000   0.00512   1.86294
   A54        1.90481  -0.00035  -0.00233   0.00000  -0.00232   1.90249
   A55        1.97720  -0.00027  -0.00264   0.00000  -0.00264   1.97456
   A56        1.94940  -0.00014   0.00526   0.00000   0.00526   1.95467
   A57        1.86193   0.00040  -0.00117   0.00000  -0.00117   1.86076
   A58        1.87368   0.00035   0.00315   0.00000   0.00315   1.87682
   A59        1.89206   0.00005  -0.00226   0.00000  -0.00226   1.88980
   A60        1.94366  -0.00118  -0.00582   0.00000  -0.00582   1.93784
   A61        1.96550  -0.00120   0.00120   0.00000   0.00120   1.96670
   A62        1.93233   0.00143   0.00237   0.00000   0.00237   1.93470
   A63        1.86803   0.00073  -0.00334   0.00000  -0.00334   1.86470
   A64        1.88386   0.00073   0.00406   0.00000   0.00406   1.88792
   A65        1.86637  -0.00042   0.00176   0.00000   0.00176   1.86814
   A66        2.07352  -0.00097  -0.00765   0.00000  -0.00769   2.06582
   A67        2.10220   0.00020   0.00276   0.00000   0.00272   2.10492
   A68        2.10746   0.00077   0.00439   0.00000   0.00467   2.11212
   A69        1.98676   0.00141  -0.00339   0.00000  -0.00343   1.98333
   A70        2.04591  -0.00061   0.00990   0.00000   0.01003   2.05594
   A71        2.18274  -0.00064  -0.01333   0.00000  -0.01336   2.16938
   A72        2.37254  -0.00065  -0.00496   0.00000  -0.00456   2.36797
   A73        1.40108  -0.00009   0.00088   0.00000   0.00085   1.40193
   A74        1.70425  -0.00021  -0.00621   0.00000  -0.00620   1.69805
   A75        1.52161  -0.00036  -0.02585   0.00000  -0.02586   1.49575
   A76        1.61178   0.00059   0.00854   0.00000   0.00855   1.62033
   A77        1.52631   0.00043   0.01787   0.00000   0.01787   1.54418
   A78        1.46882   0.00014   0.01611   0.00000   0.01612   1.48494
   A79        1.56558  -0.00020  -0.00362   0.00000  -0.00360   1.56198
   A80        1.65218  -0.00015  -0.01329   0.00000  -0.01335   1.63883
   A81        1.62151  -0.00016   0.00302   0.00000   0.00322   1.62473
   A82        1.50518  -0.00006   0.01898   0.00000   0.01890   1.52408
   A83        1.63835   0.00005  -0.00973   0.00000  -0.00968   1.62867
   A84        1.61071   0.00002  -0.00357   0.00000  -0.00359   1.60712
   A85        2.01824   0.00021   0.00853   0.00000   0.00858   2.02682
   A86        1.97705   0.00027  -0.00974   0.00000  -0.00976   1.96728
   A87        1.85679  -0.00028  -0.00310   0.00000  -0.00313   1.85366
   A88        1.94418   0.00002  -0.00821   0.00000  -0.00822   1.93596
   A89        2.16683  -0.00026   0.00857   0.00000   0.00856   2.17539
   A90        1.85507   0.00016   0.00011   0.00000   0.00010   1.85517
   A91        2.19071   0.00031  -0.01420   0.00000  -0.01409   2.17662
   A92        2.92739   0.00034   0.01875   0.00000   0.01872   2.94611
   A93        3.10533  -0.00030  -0.00532   0.00000  -0.00535   3.09998
   A94        3.13339   0.00024  -0.01730   0.00000  -0.01731   3.11608
   A95        3.16457  -0.00059  -0.02827   0.00000  -0.02823   3.13633
   A96        3.17508  -0.00022  -0.00790   0.00000  -0.00788   3.16720
   A97        3.03416  -0.00010   0.01551   0.00000   0.01555   3.04970
    D1       -2.99779  -0.00009  -0.00166   0.00000  -0.00167  -2.99946
    D2        1.14031   0.00010  -0.00088   0.00000  -0.00088   1.13943
    D3       -0.92010  -0.00007  -0.00089   0.00000  -0.00089  -0.92099
    D4        1.15769  -0.00006  -0.00179   0.00000  -0.00179   1.15590
    D5       -0.98739   0.00013  -0.00100   0.00000  -0.00100  -0.98839
    D6       -3.04780  -0.00003  -0.00102   0.00000  -0.00102  -3.04882
    D7       -0.91676  -0.00007  -0.00188   0.00000  -0.00188  -0.91864
    D8       -3.06184   0.00013  -0.00110   0.00000  -0.00110  -3.06294
    D9        1.16093  -0.00004  -0.00111   0.00000  -0.00111   1.15982
   D10       -1.03864  -0.00009   0.00230   0.00000   0.00230  -1.03634
   D11        3.12603  -0.00006   0.00332   0.00000   0.00332   3.12935
   D12        1.03769  -0.00005   0.00211   0.00000   0.00211   1.03980
   D13        1.14560   0.00005   0.00483   0.00000   0.00483   1.15043
   D14       -0.97291   0.00008   0.00585   0.00000   0.00585  -0.96706
   D15       -3.06125   0.00009   0.00464   0.00000   0.00464  -3.05661
   D16       -3.11104  -0.00004   0.00238   0.00000   0.00238  -3.10865
   D17        1.05363  -0.00001   0.00341   0.00000   0.00341   1.05704
   D18       -1.03470   0.00000   0.00219   0.00000   0.00219  -1.03251
   D19       -0.84055  -0.00014   0.00588   0.00000   0.00588  -0.83467
   D20       -2.91375  -0.00002   0.00414   0.00000   0.00414  -2.90961
   D21        1.23581   0.00011   0.00646   0.00000   0.00646   1.24227
   D22       -2.98700  -0.00023   0.00507   0.00000   0.00507  -2.98193
   D23        1.22299  -0.00012   0.00333   0.00000   0.00333   1.22632
   D24       -0.91064   0.00002   0.00565   0.00000   0.00565  -0.90499
   D25        1.24107  -0.00010   0.00615   0.00000   0.00616   1.24723
   D26       -0.83213   0.00001   0.00442   0.00000   0.00441  -0.82772
   D27       -2.96576   0.00015   0.00674   0.00000   0.00674  -2.95902
   D28       -1.73531   0.00038  -0.01778   0.00000  -0.01777  -1.75308
   D29        1.41215   0.00056  -0.01318   0.00000  -0.01318   1.39897
   D30        0.38835  -0.00035  -0.02020   0.00000  -0.02020   0.36815
   D31       -2.74738  -0.00017  -0.01560   0.00000  -0.01561  -2.76298
   D32        2.45730   0.00005  -0.01942   0.00000  -0.01942   2.43788
   D33       -0.67843   0.00024  -0.01482   0.00000  -0.01482  -0.69325
   D34       -0.41292   0.00040   0.01418   0.00000   0.01417  -0.39874
   D35       -2.47049   0.00050   0.01147   0.00000   0.01148  -2.45902
   D36        1.76236   0.00053   0.01545   0.00000   0.01545   1.77781
   D37       -2.55070  -0.00005   0.00839   0.00000   0.00839  -2.54231
   D38        1.67491   0.00005   0.00569   0.00000   0.00569   1.68060
   D39       -0.37542   0.00008   0.00967   0.00000   0.00966  -0.36576
   D40        1.70163  -0.00003   0.01041   0.00000   0.01041   1.71204
   D41       -0.35595   0.00006   0.00771   0.00000   0.00771  -0.34823
   D42       -2.40628   0.00009   0.01169   0.00000   0.01168  -2.39460
   D43       -0.19582   0.00042   0.01995   0.00000   0.01995  -0.17588
   D44        2.93950   0.00022   0.01503   0.00000   0.01503   2.95453
   D45       -3.12484  -0.00011  -0.00211   0.00000  -0.00211  -3.12695
   D46        0.02263   0.00007   0.00248   0.00000   0.00248   0.02510
   D47        0.24806   0.00008  -0.00109   0.00000  -0.00108   0.24698
   D48       -2.92702   0.00030   0.00681   0.00000   0.00680  -2.92021
   D49        1.72375   0.00029   0.01953   0.00000   0.01955   1.74330
   D50       -1.31041   0.00039   0.00401   0.00000   0.00400  -1.30641
   D51        2.42880  -0.00021  -0.00058   0.00000  -0.00057   2.42822
   D52       -0.74628   0.00001   0.00732   0.00000   0.00731  -0.73897
   D53       -2.37871   0.00000   0.02003   0.00000   0.02006  -2.35865
   D54        0.87032   0.00010   0.00452   0.00000   0.00451   0.87483
   D55       -1.84960  -0.00024  -0.00173   0.00000  -0.00173  -1.85134
   D56        1.25850  -0.00002   0.00617   0.00000   0.00615   1.26465
   D57       -0.37392  -0.00003   0.01888   0.00000   0.01890  -0.35502
   D58        2.87511   0.00007   0.00336   0.00000   0.00335   2.87846
   D59       -0.03682  -0.00022  -0.00983   0.00000  -0.00983  -0.04665
   D60        3.08180   0.00037   0.01844   0.00000   0.01840   3.10020
   D61       -1.57500   0.00016   0.01923   0.00000   0.01926  -1.55575
   D62        1.57645   0.00042  -0.00055   0.00000  -0.00055   1.57590
   D63        2.99243  -0.00162   0.02325   0.00000   0.02327   3.01570
   D64       -1.06885  -0.00190   0.02243   0.00000   0.02245  -1.04640
   D65        0.99904  -0.00216   0.01625   0.00000   0.01628   1.01532
   D66       -1.20728   0.00145   0.01957   0.00000   0.01955  -1.18773
   D67        1.01462   0.00118   0.01876   0.00000   0.01873   1.03335
   D68        3.08252   0.00092   0.01257   0.00000   0.01255   3.09507
   D69        0.93414   0.00034   0.01977   0.00000   0.01977   0.95391
   D70       -3.12714   0.00007   0.01895   0.00000   0.01895  -3.10819
   D71       -1.05925  -0.00019   0.01277   0.00000   0.01277  -1.04648
   D72       -0.66673  -0.00111  -0.03838   0.00000  -0.03837  -0.70510
   D73       -2.76532  -0.00037  -0.03082   0.00000  -0.03081  -2.79613
   D74        1.42936  -0.00002  -0.03554   0.00000  -0.03553   1.39384
   D75       -2.85219   0.00026  -0.01139   0.00000  -0.01140  -2.86359
   D76        1.33241   0.00100  -0.00383   0.00000  -0.00384   1.32857
   D77       -0.75609   0.00135  -0.00855   0.00000  -0.00856  -0.76465
   D78        1.41309  -0.00109  -0.02949   0.00000  -0.02949   1.38359
   D79       -0.68550  -0.00035  -0.02193   0.00000  -0.02193  -0.70743
   D80       -2.77400   0.00000  -0.02665   0.00000  -0.02665  -2.80065
   D81        1.23152  -0.00030   0.09840   0.00000   0.09837   1.32989
   D82       -1.91330   0.00014   0.12842   0.00000   0.12843  -1.78487
   D83       -2.92628   0.00069   0.08720   0.00000   0.08722  -2.83907
   D84        0.21208   0.00114   0.11723   0.00000   0.11727   0.32935
   D85       -0.91970   0.00039   0.09870   0.00000   0.09866  -0.82104
   D86        2.21866   0.00084   0.12873   0.00000   0.12872   2.34738
   D87       -0.92183   0.00055  -0.00425   0.00000  -0.00425  -0.92607
   D88       -2.98380   0.00021  -0.00537   0.00000  -0.00537  -2.98917
   D89        1.24461   0.00026  -0.01157   0.00000  -0.01157   1.23304
   D90        3.12621   0.00024  -0.00128   0.00000  -0.00128   3.12493
   D91        1.06424  -0.00010  -0.00240   0.00000  -0.00240   1.06184
   D92       -0.99053  -0.00005  -0.00860   0.00000  -0.00861  -0.99914
   D93        1.04894   0.00039   0.00040   0.00000   0.00040   1.04934
   D94       -1.01304   0.00005  -0.00072   0.00000  -0.00072  -1.01375
   D95       -3.06781   0.00010  -0.00692   0.00000  -0.00692  -3.07473
   D96        3.05857   0.00040   0.00364   0.00000   0.00364   3.06220
   D97        0.98698   0.00029   0.00833   0.00000   0.00833   0.99531
   D98       -1.15565   0.00053   0.00927   0.00000   0.00927  -1.14638
   D99       -0.99558  -0.00062  -0.00063   0.00000  -0.00063  -0.99621
   D100      -3.06717  -0.00072   0.00406   0.00000   0.00406  -3.06310
   D101       1.07339  -0.00049   0.00501   0.00000   0.00500   1.07840
   D102       1.04679   0.00024   0.00506   0.00000   0.00506   1.05185
   D103      -1.02480   0.00013   0.00975   0.00000   0.00975  -1.01505
   D104       3.11576   0.00037   0.01069   0.00000   0.01069   3.12645
   D105       0.01761   0.00064   0.04469   0.00000   0.04469   0.06230
   D106      -2.75717   0.00036   0.06493   0.00000   0.06495  -2.69222
   D107      -3.12074   0.00019   0.01453   0.00000   0.01451  -3.10623
   D108       0.38766  -0.00009   0.03477   0.00000   0.03476   0.42243
   D109      -3.07352  -0.00040  -0.11857   0.00000  -0.11851   3.09115
   D110       0.06478   0.00005  -0.08768   0.00000  -0.08768  -0.02290
   D111      -0.20669   0.00017   0.02776   0.00000   0.02767  -0.17902
   D112      -2.93590  -0.00062   0.04720   0.00000   0.04718  -2.88872
   D113       0.95684   0.00008   0.09631   0.00000   0.09637   1.05321
   D114      -2.15230  -0.00012   0.08957   0.00000   0.08959  -2.06271
   D115      -0.50948  -0.00009   0.07926   0.00000   0.07935  -0.43014
   D116       2.52532  -0.00014   0.09116   0.00000   0.09109   2.61642
   D117      -2.37464  -0.00010  -0.02161   0.00000  -0.02171  -2.39636
   D118       1.75886  -0.00012  -0.01599   0.00000  -0.01609   1.74277
   D119      -0.96956  -0.00016  -0.01951   0.00000  -0.01942  -0.98898
   D120      -3.11924  -0.00018  -0.01389   0.00000  -0.01380  -3.13304
   D121       0.55126   0.00030  -0.00091   0.00000  -0.00084   0.55042
   D122      -1.59842   0.00028   0.00471   0.00000   0.00478  -1.59364
   D123       2.20718   0.00014  -0.01461   0.00000  -0.01459   2.19259
   D124       0.05750   0.00012  -0.00900   0.00000  -0.00897   0.04853
   D125       2.10735  -0.00003  -0.00571   0.00000  -0.00560   2.10175
   D126      -0.16344   0.00007  -0.01221   0.00000  -0.01215  -0.17559
   D127      -0.05826   0.00003  -0.00601   0.00000  -0.00604  -0.06430
   D128      -2.32905   0.00012  -0.01251   0.00000  -0.01259  -2.34164
   D129      -1.82089   0.00008   0.00951   0.00000   0.00949  -1.81140
   D130       2.21032   0.00007   0.01013   0.00000   0.01013   2.22045
   D131       3.06158   0.00019   0.00894   0.00000   0.00893   3.07052
   D132       0.80961   0.00018   0.00956   0.00000   0.00957   0.81918
   D133       1.53503  -0.00026  -0.00903   0.00000  -0.00907   1.52595
   D134      -0.71695  -0.00027  -0.00841   0.00000  -0.00843  -0.72538
   D135      -0.11476  -0.00010   0.00347   0.00000   0.00347  -0.11129
   D136      -2.36674  -0.00011   0.00410   0.00000   0.00411  -2.36262
   D137      -0.33238  -0.00023  -0.02682   0.00000  -0.02681  -0.35919
   D138       1.87942   0.00005  -0.03613   0.00000  -0.03612   1.84329
         Item               Value     Threshold  Converged?
 Maximum Force            0.004060     0.000450     NO 
 RMS     Force            0.000621     0.000300     NO 
 Maximum Displacement     0.805537     0.001800     NO 
 RMS     Displacement     0.167481     0.001200     NO 
 Predicted change in Energy=-5.600425D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Apr 15 05:28:34 2021, MaxMem=  4294967296 cpu:        46.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.757025   -1.492906    1.042514
      2          6           0       -4.082909   -0.177243    0.669569
      3          1           0       -4.049665   -2.251402    1.356720
      4          1           0       -5.336387   -1.890904    0.214103
      5          1           0       -5.436285   -1.317032    1.869748
      6          6           0       -5.142841    0.897049    0.434517
      7          1           0       -5.816652    0.599805   -0.364544
      8          1           0       -4.727067    1.865676    0.176026
      9          1           0       -5.729832    1.030893    1.336737
     10          6           0       -3.169167   -0.280111   -0.575290
     11          1           0       -3.443722    0.128732    1.494105
     12          6           0       -2.234534   -1.463015   -0.518596
     13          7           0       -2.313942    0.913371   -0.696451
     14          1           0       -3.790390   -0.401026   -1.456960
     15          1           0       -2.714640    1.698694   -0.210576
     16          1           0       -2.227654    1.186889   -1.663153
     17          8           0       -1.066190   -1.353816   -0.197067
     18          8           0       -2.760147   -2.602219   -0.848138
     19          1           0       -2.111573   -3.308173   -0.776031
     20          6           0        3.564219   -1.169137    0.831509
     21          6           0        4.780345   -0.372048    0.298446
     22          6           0        5.198089   -0.826346   -1.096290
     23          1           0        5.361585   -1.899142   -1.141391
     24          1           0        6.136719   -0.347001   -1.348322
     25          1           0        4.485610   -0.540569   -1.862816
     26          6           0        4.574548    1.139278    0.362270
     27          1           0        5.592571   -0.648609    0.968131
     28          1           0        5.488033    1.633305    0.051951
     29          1           0        4.352360    1.497499    1.362363
     30          1           0        3.780175    1.470837   -0.303294
     31          7           0        3.308173   -0.810222    2.255212
     32          1           0        4.177041   -0.716162    2.768522
     33          1           0        2.753870   -1.507516    2.740912
     34          6           0        2.277624   -0.894674    0.085075
     35          1           0        3.773407   -2.232382    0.796062
     36          8           0        2.116496   -1.433932   -1.087837
     37          8           0        1.435949   -0.169954    0.557276
     38          1           0        2.834407   -2.013761   -1.346014
     39          1           0        2.804588    0.068988    2.321323
     40         29           0       -0.399685    0.569039   -0.059172
     41         17           0        0.278381    2.746959    0.011006
     42          8           0        0.127956    0.335779   -2.335597
     43          8           0       -1.015333    0.600480    2.175750
     44          1           0       -0.759854    1.422475    2.588131
     45          1           0       -0.812591   -0.088465    2.803881
     46          1           0        0.711101   -0.386586   -2.560362
     47          1           0        0.523379    1.122108   -2.704755
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524627   0.000000
     3  H    1.083697   2.185273   0.000000
     4  H    1.086429   2.171472   1.758177   0.000000
     5  H    1.084731   2.138030   1.748988   1.755126   0.000000
     6  C    2.496076   1.527354   3.458068   2.803341   2.654835
     7  H    2.735336   2.163113   3.770195   2.601753   2.968333
     8  H    3.468685   2.198191   4.336271   3.805866   3.674413
     9  H    2.720750   2.148735   3.687386   3.154679   2.425494
    10  C    2.570885   1.547636   2.897228   2.813296   3.491881
    11  H    2.135043   1.087217   2.459894   3.049511   2.490311
    12  C    2.966633   2.545866   2.726364   3.215809   3.997086
    13  N    3.844844   2.486905   4.152594   4.222350   4.616178
    14  H    2.893779   2.158187   3.377560   2.720716   3.822960
    15  H    3.990974   2.483134   4.454432   4.465324   4.563956
    16  H    4.571614   3.277868   4.925566   4.760370   5.389464
    17  O    3.895917   3.352011   3.481529   4.323437   4.834336
    18  O    2.965242   3.151768   2.578242   2.875994   4.024962
    19  H    3.687914   3.972234   3.069461   3.659022   4.692387
    20  C    8.330213   7.712889   7.708332   8.951142   9.061396
    21  C    9.631790   8.873159   9.089609  10.230460  10.379861
    22  C   10.204072   9.469769   9.673107  10.668909  11.051157
    23  H   10.359572   9.769492   9.743524  10.783507  11.224963
    24  H   11.211728  10.418325  10.710108  11.681480  12.051197
    25  H    9.735204   8.942287   9.281341  10.129592  10.629155
    26  C    9.719536   8.762375   9.320016  10.364873  10.417424
    27  H   10.384243   9.691555   9.782263  11.025153  11.085818
    28  H   10.757120   9.760250  10.380803  11.384833  11.460785
    29  H    9.593003   8.627774   9.200452  10.328194  10.197872
    30  H    9.136670   8.092633   8.827066   9.730401   9.871041
    31  N    8.184382   7.585712   7.551296   8.947761   8.767610
    32  H    9.132358   8.539485   8.486981   9.920201   9.673928
    33  H    7.700539   7.266473   6.982653   8.484339   8.238558
    34  C    7.124665   6.427497   6.594875   7.679993   7.928924
    35  H    8.565969   8.121656   7.843160   9.134749   9.317140
    36  O    7.196330   6.565087   6.683237   7.579534   8.112057
    37  O    6.351266   5.520005   5.921444   6.995997   7.089850
    38  H    7.975349   7.435363   7.399439   8.319311   8.901174
    39  H    7.826420   7.087068   7.300373   8.634641   8.368808
    40  Cu   4.944870   3.828073   4.825142   5.522411   5.713610
    41  Cl   6.663015   5.292023   6.747336   7.285372   7.254540
    42  O    6.214399   5.198615   6.146481   6.427918   7.167809
    43  O    4.434721   3.504777   4.243962   5.359717   4.828593
    44  H    5.183218   4.157243   5.082971   6.128551   5.467172
    45  H    4.542403   3.906168   4.153459   5.515475   4.874477
    46  H    6.641164   5.784359   6.440960   6.821491   7.634262
    47  H    6.983050   5.855960   6.984904   7.206583   7.898929
                    6          7          8          9         10
     6  C    0.000000
     7  H    1.086680   0.000000
     8  H    1.085323   1.755518   0.000000
     9  H    1.084653   1.757194   1.746325   0.000000
    10  C    2.510140   2.797828   2.756071   3.454212   0.000000
    11  H    2.144771   3.050784   2.530076   2.462714   2.127188
    12  C    3.864786   4.136487   4.216089   4.677493   1.508647
    13  N    3.046642   3.532346   2.737020   3.976930   1.473258
    14  H    2.663045   2.510134   2.946514   3.690064   1.085302
    15  H    2.637222   3.294502   2.056017   3.454203   2.062833
    16  H    3.603130   3.861601   3.176539   4.613992   2.054746
    17  O    4.699402   5.139220   4.889412   5.457926   2.391320
    18  O    4.423495   4.452982   4.987963   5.176119   2.373590
    19  H    5.323336   5.400854   5.875026   6.031838   3.213715
    20  C    8.957658   9.620835   8.853541   9.564245   6.935989
    21  C   10.004936  10.662102   9.767972  10.654113   7.997913
    22  C   10.594730  11.130764  10.362167  11.348499   8.401238
    23  H   10.983858  11.480471  10.848518  11.736513   8.701463
    24  H   11.487152  12.031099  11.191131  12.244311   9.338178
    25  H   10.002578  10.472912   9.737572  10.819514   7.766671
    26  C    9.720676  10.430548   9.331794  10.350922   7.928355
    27  H   10.859230  11.554434  10.651009  11.452223   8.904269
    28  H   10.663204  11.359468  10.218496  11.307258   8.888291
    29  H    9.559303  10.353592   9.164002  10.093016   7.967921
    30  H    8.971834   9.636469   8.529877   9.660408   7.171691
    31  N    8.811887   9.597591   8.720581   9.269242   7.088632
    32  H    9.742188  10.555652   9.626529  10.161119   8.083192
    33  H    8.570848   9.356201   8.597760   8.965959   6.898267
    34  C    7.641707   8.243357   7.529509   8.330295   5.520988
    35  H    9.456402  10.066654   9.457092  10.062447   7.341070
    36  O    7.774896   8.221562   7.701891   8.574310   5.434358
    37  O    6.665887   7.351361   6.501686   7.307395   4.743621
    38  H    8.676381   9.090370   8.633801   9.476986   6.296226
    39  H    8.210198   9.045520   8.034688   8.644709   6.648157
    40  Cu   4.780047   5.425655   4.523585   5.529226   2.942357
    41  Cl   5.743795   6.473078   5.085116   6.387572   4.625201
    42  O    5.980791   6.268423   5.676274   6.948590   3.788011
    43  O    4.489563   5.431921   4.401885   4.807879   3.603147
    44  H    4.911690   5.913230   4.664060   5.140039   4.325601
    45  H    5.033506   5.962655   5.103666   5.252117   4.124194
    46  H    6.699676   6.957453   6.491085   7.660434   4.359855
    47  H    6.481646   6.778303   6.034814   7.446115   4.487286
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.836680   0.000000
    13  N    2.586619   2.384355   0.000000
    14  H    3.018212   2.104527   2.117997   0.000000
    15  H    2.429460   3.212753   1.006661   2.668245   0.000000
    16  H    3.544967   2.886529   1.008350   2.237439   1.615264
    17  O    3.272716   1.216690   2.635604   3.149033   3.469206
    18  O    3.662167   1.297171   3.547038   2.505457   4.348149
    19  H    4.329024   1.867083   4.227140   3.425433   5.074657
    20  C    7.157845   5.961098   6.420614   7.740631   6.981008
    21  C    8.325603   7.146069   7.278120   8.748702   7.792425
    22  C    9.072112   7.482177   7.721211   9.005762   8.352940
    23  H    9.412307   7.634075   8.186691   9.279147   8.890233
    24  H   10.004527   8.485977   8.568963   9.927850   9.155648
    25  H    8.636619   6.915069   7.050408   8.287121   7.719314
    26  C    8.160570   7.342442   6.973035   8.697949   7.333032
    27  H    9.084905   8.008570   8.229433   9.694448   8.712574
    28  H    9.171685   8.339711   7.870783   9.617924   8.207134
    29  H    7.916424   7.462561   7.001392   8.823681   7.242728
    30  H    7.564163   6.695563   6.132177   7.883417   6.499472
    31  N    6.859228   6.232316   6.579610   8.021052   6.974888
    32  H    7.772645   7.243703   7.536197   9.024077   7.886813
    33  H    6.530082   5.959072   6.584745   7.853266   6.992543
    34  C    5.980512   4.587701   4.996227   6.280315   5.633442
    35  H    7.625554   6.198033   7.012786   8.101913   7.652544
    36  O    6.326481   4.388206   5.029095   6.007866   5.824329
    37  O    4.977756   4.037568   4.099647   5.605815   4.616150
    38  H    7.216055   5.165473   5.957812   6.819176   6.772257
    39  H    6.303113   5.983721   6.001607   7.615121   6.287156
    40  Cu   3.445679   2.776146   2.046721   3.793642   2.580322
    41  Cl   4.786308   4.931440   3.253102   5.349731   3.179015
    42  O    5.240837   3.481166   2.997212   4.082685   3.801790
    43  O    2.565981   3.606101   3.167622   4.679802   3.128622
    44  H    3.173926   4.489152   3.669176   5.373273   3.424945
    45  H    2.947123   3.866544   3.938280   5.207662   3.987315
    46  H    5.828105   3.742229   3.783509   4.634774   4.648182
    47  H    5.861323   4.366719   3.482420   4.741891   4.127730
                   16         17         18         19         20
    16  H    0.000000
    17  O    3.154931   0.000000
    18  O    3.912178   2.202702   0.000000
    19  H    4.583235   2.290750   0.961363   0.000000
    20  C    6.732012   4.746869   6.698697   6.274893   0.000000
    21  C    7.442459   5.949065   7.946530   7.567950   1.548699
    22  C    7.714668   6.350434   8.157747   7.726137   2.550185
    23  H    8.209285   6.519617   8.157379   7.613603   2.766904
    24  H    8.509681   7.363488   9.191866   8.782390   3.470637
    25  H    6.934832   5.853082   7.601379   7.236267   2.916066
    26  C    7.097503   6.192438   8.322357   8.110472   2.563149
    27  H    8.452729   6.796624   8.768314   8.334820   2.098530
    28  H    7.916609   7.207131   9.315702   9.102625   3.487471
    29  H    7.248917   6.318425   8.501867   8.333645   2.830887
    30  H    6.166347   5.610454   7.724147   7.600994   2.881645
    31  N    7.070178   5.044226   7.047449   6.693418   1.490407
    32  H    8.017572   6.057457   8.047485   7.670009   2.081528
    33  H    7.174342   4.821638   6.669635   6.267678   2.101663
    34  C    5.261818   3.386961   5.400530   5.082473   1.512554
    35  H    7.331567   5.017956   6.747407   6.185612   1.084207
    36  O    5.106009   3.305961   5.020358   4.635361   2.418658
    37  O    4.493697   2.869017   5.049586   4.920471   2.367088
    38  H    5.997432   4.119497   5.647406   5.144230   2.446962
    39  H    6.515305   4.832140   6.938811   6.720673   2.080755
    40  Cu   2.509176   2.039758   4.031268   4.298513   4.418948
    41  Cl   3.393646   4.320592   6.211640   6.557128   5.177429
    42  O    2.593351   2.975572   4.380126   4.552595   4.909505
    43  O    4.068265   3.074431   4.737674   5.019196   5.090268
    44  H    4.503704   3.944485   5.657497   5.960181   5.338520
    45  H    4.856266   3.266667   4.842435   4.986947   4.920831
    46  H    3.452114   3.111183   4.459854   4.437003   4.500828
    47  H    2.942332   3.865931   5.300865   5.503666   5.196313
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.525183   0.000000
    23  H    2.177839   1.086120   0.000000
    24  H    2.133593   1.083659   1.747224   0.000000
    25  H    2.187765   1.084830   1.770171   1.740210   0.000000
    26  C    1.526608   2.525842   3.480290   2.752368   2.789409
    27  H    1.088428   2.109275   2.463183   2.398545   3.041594
    28  H    2.140800   2.729910   3.730715   2.510612   3.065438
    29  H    2.193239   3.487189   4.338720   3.732818   3.817494
    30  H    2.181435   2.813605   3.815760   3.154349   2.641118
    31  N    2.487614   3.847676   4.115721   4.604422   4.291530
    32  H    2.565866   3.998931   4.253234   4.574387   4.644926
    33  H    3.370687   4.600253   4.693168   5.432522   5.012806
    34  C    2.565595   3.151097   3.467562   4.152973   2.965615
    35  H    2.173106   2.754570   2.527267   3.706519   3.230959
    36  O    3.185195   3.140931   3.278702   4.172704   2.647903
    37  O    3.360479   4.161590   4.613694   5.075419   3.910835
    38  H    3.030866   2.656937   2.538038   3.699102   2.272411
    39  H    2.861846   4.267383   4.733091   4.974177   4.550210
    40  Cu   5.276954   5.861552   6.360451   6.724999   5.324516
    41  Cl   5.484387   6.180464   6.982351   6.763171   5.658606
    42  O    5.392952   5.347211   5.814797   6.127490   4.469973
    43  O    6.169276   7.165801   7.610296   8.029237   6.918987
    44  H    6.257538   7.357258   7.900284   8.135689   7.153976
    45  H    6.135027   7.203061   7.547461   8.099416   7.074842
    46  H    4.973101   4.740249   5.091984   5.559490   3.841510
    47  H    5.419730   5.313807   5.914413   5.958840   4.378656
                   26         27         28         29         30
    26  C    0.000000
    27  H    2.144756   0.000000
    28  H    1.083890   2.461188   0.000000
    29  H    1.085300   2.509845   1.739362   0.000000
    30  H    1.088088   3.064858   1.751964   1.761398   0.000000
    31  N    2.997914   2.627008   3.946768   2.685718   3.460054
    32  H    3.064428   2.291222   3.823409   2.628367   3.791638
    33  H    3.997289   3.455243   4.956906   3.672285   4.380762
    34  C    3.080529   3.439362   4.086380   3.414452   2.829158
    35  H    3.492577   2.418120   4.293854   3.816791   3.862960
    36  O    3.842686   4.114223   4.698332   4.426720   3.438170
    37  O    3.406306   4.204214   4.463909   3.454564   2.988004
    38  H    3.985973   3.850504   4.721984   4.687050   3.758213
    39  H    2.848889   3.181026   3.846819   2.314270   3.131384
    40  Cu   5.024518   6.200416   5.984166   5.046259   4.282997
    41  Cl   4.600551   6.378604   5.327512   4.470416   3.740298
    42  O    5.262726   6.461088   6.009525   5.733245   4.330972
    43  O    5.901337   6.832493   6.918889   5.502578   5.468096
    44  H    5.787098   6.875108   6.746315   5.257649   5.382801
    45  H    6.040702   6.686542   7.087699   5.591956   5.760161
    46  H    5.079002   6.028903   5.807170   5.674180   4.238347
    47  H    5.081230   6.505554   5.701626   5.598523   4.061446
                   31         32         33         34         35
    31  N    0.000000
    32  H    1.013541   0.000000
    33  H    1.014581   1.628625   0.000000
    34  C    2.403884   3.292497   2.766921   0.000000
    35  H    2.090000   2.520404   2.312429   2.128927   0.000000
    36  O    3.603482   4.430862   3.882136   1.300955   2.632860
    37  O    2.607327   3.563921   2.879974   1.206900   3.126393
    38  H    3.826460   4.518389   4.118949   1.900100   2.349044
    39  H    1.015372   1.643191   1.632173   2.491413   2.925976
    40  Cu   4.583334   5.531186   4.700793   3.054709   5.098439
    41  Cl   5.183594   5.898869   5.628586   4.154991   6.133951
    42  O    5.701108   6.599523   6.005340   3.463343   5.449041
    43  O    4.548527   5.389404   4.355449   4.177316   5.732423
    44  H    4.652378   5.383237   4.577602   4.567356   6.092614
    45  H    4.219321   5.029084   3.838921   4.194199   5.446016
    46  H    5.487623   6.365403   5.790759   3.116165   4.904107
    47  H    6.007516   6.832659   6.445564   3.863668   5.837037
                   36         37         38         39         40
    36  O    0.000000
    37  O    2.183387   0.000000
    38  H    0.958255   2.996301   0.000000
    39  H    3.788748   2.245468   4.217594   0.000000
    40  Cu   3.376568   2.072600   4.334301   4.022956   0.000000
    41  Cl   4.697443   3.185398   5.571286   4.346357   2.282112
    42  O    2.939911   3.214861   3.718130   5.377959   2.348388
    43  O    4.959656   3.036744   5.835887   3.859465   2.318381
    44  H    5.472220   3.388474   6.340657   3.822089   2.804691
    45  H    5.053246   3.179592   5.850554   3.652620   2.966459
    46  H    2.289192   3.208115   2.937816   5.331143   2.898795
    47  H    3.418447   3.625335   4.125614   5.619113   2.856053
                   41         42         43         44         45
    41  Cl   0.000000
    42  O    3.367931   0.000000
    43  O    3.311674   4.661484   0.000000
    44  H    3.077949   5.119787   0.954464   0.000000
    45  H    4.126742   5.242027   0.954095   1.527177   0.000000
    46  H    4.076553   0.955190   5.136695   5.651849   5.584408
    47  H    3.174196   0.954437   5.143837   5.454499   5.796151
                   46         47
    46  H    0.000000
    47  H    1.527169   0.000000
 Stoichiometry    C10H27ClCuN2O6(2+,2)
 Framework group  C1[X(C10H27ClCuN2O6)]
 Deg. of freedom   135
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.91D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.772362   -1.308260    1.168096
      2          6           0       -4.096027   -0.053422    0.627316
      3          1           0       -4.066137   -2.021369    1.576899
      4          1           0       -5.353805   -1.808720    0.398816
      5          1           0       -5.450009   -1.025327    1.966460
      6          6           0       -5.154037    0.983874    0.256590
      7          1           0       -5.829671    0.587333   -0.496502
      8          1           0       -4.736605    1.909985   -0.125503
      9          1           0       -5.739392    1.234616    1.134634
     10          6           0       -3.184371   -0.318507   -0.594891
     11          1           0       -3.454960    0.355151    1.404582
     12          6           0       -2.252156   -1.486282   -0.386826
     13          7           0       -2.326807    0.847323   -0.870420
     14          1           0       -3.807167   -0.551004   -1.452766
     15          1           0       -2.725117    1.689801   -0.489703
     16          1           0       -2.241389    0.993329   -1.864480
     17          8           0       -1.083102   -1.339094   -0.083536
     18          8           0       -2.780668   -2.657330   -0.565635
     19          1           0       -2.133480   -3.349514   -0.403621
     20          6           0        3.549222   -1.033549    0.906904
     21          6           0        4.766230   -0.314876    0.273759
     22          6           0        5.180923   -0.946686   -1.051016
     23          1           0        5.342083   -2.016677   -0.957196
     24          1           0        6.120185   -0.506110   -1.364061
     25          1           0        4.467902   -0.760808   -1.847199
     26          6           0        4.563723    1.192480    0.141844
     27          1           0        5.578872   -0.504368    0.972602
     28          1           0        5.477785    1.640134   -0.230867
     29          1           0        4.343791    1.677535    1.087479
     30          1           0        3.769056    1.436999   -0.560047
     31          7           0        3.296068   -0.492945    2.272544
     32          1           0        4.165901   -0.335281    2.768325
     33          1           0        2.741021   -1.120299    2.845015
     34          6           0        2.262093   -0.854976    0.132804
     35          1           0        3.756109   -2.092924    1.009007
     36          8           0        2.098069   -1.541020   -0.960322
     37          8           0        1.422660   -0.073351    0.508334
     38          1           0        2.814365   -2.151011   -1.142214
     39          1           0        2.794442    0.388582    2.225005
     40         29           0       -0.412330    0.583916   -0.196283
     41         17           0        0.270442    2.751064   -0.409178
     42          8           0        0.111406    0.057013   -2.424062
     43          8           0       -1.024561    0.905530    2.016550
     44          1           0       -0.766728    1.773365    2.318852
     45          1           0       -0.822335    0.303139    2.728257
     46          1           0        0.692686   -0.689686   -2.554225
     47          1           0        0.507937    0.788091   -2.892291
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4755700      0.1492043      0.1386621
 Leave Link  202 at Thu Apr 15 05:28:35 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   699 symmetry adapted cartesian basis functions of A   symmetry.
 There are   673 symmetry adapted basis functions of A   symmetry.
   673 basis functions,  1038 primitive gaussians,   699 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2623.8274926709 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   47 NActive=   47 NUniq=   47 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   47.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      47
 GePol: Total number of spheres                      =      47
 GePol: Number of exposed spheres                    =      47 (100.00%)
 GePol: Number of points                             =    3161
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.20D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     221
 GePol: Fraction of low-weight points (<1% of avg)   =       6.99%
 GePol: Cavity surface area                          =    419.857 Ang**2
 GePol: Cavity volume                                =    461.417 Ang**3
 Leave Link  301 at Thu Apr 15 05:28:35 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   673 RedAO= T EigKep=  1.68D-06  NBF=   673
 NBsUse=   673 1.00D-06 EigRej= -1.00D+00 NBFU=   673
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   670   673   673   673   673 MxSgAt=    47 MxSgA2=    47.
 Leave Link  302 at Thu Apr 15 05:28:37 2021, MaxMem=  4294967296 cpu:        32.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Apr 15 05:28:37 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-27045.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994    0.002837    0.000348   -0.002137 Ang=   0.41 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999984   -0.000590   -0.000087    0.005574 Ang=  -0.64 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.08D-01
 Max alpha theta=  7.600 degrees.
 Max  beta theta=  7.609 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Leave Link  401 at Thu Apr 15 05:28:41 2021, MaxMem=  4294967296 cpu:        56.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1500776 IEndB=     1500776 NGot=  4294967296 MDV=  4293972461
 LenX=  4293972461 LenY=  4293483161
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    29975763.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for   3143.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.26D-15 for   1891    603.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.99D-15 for   3157.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.12D-12 for   3112   2514.
 E= -3058.38435929211    
 DIIS: error= 3.80D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3058.38435929211     IErMin= 1 ErrMin= 3.80D-04
 ErrMax= 3.80D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-04 BMatP= 9.55D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.80D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   120.508 Goal=   None    Shift=    0.000
 Gap=   324.894 Goal=   None    Shift=    0.000
 RMSDP=4.44D-04 MaxDP=9.42D-02              OVMax= 3.95D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.77D-04    CP:  1.01D+00
 E= -3058.38464131388     Delta-E=       -0.000282021765 Rises=F Damp=F
 DIIS: error= 4.77D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3058.38464131388     IErMin= 2 ErrMin= 4.77D-05
 ErrMax= 4.77D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 9.55D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.206D-01 0.102D+01
 Coeff:     -0.206D-01 0.102D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.16D-05 MaxDP=1.67D-02 DE=-2.82D-04 OVMax= 4.83D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.14D-05    CP:  1.01D+00  1.02D+00
 E= -3058.38464357848     Delta-E=       -0.000002264609 Rises=F Damp=F
 DIIS: error= 4.35D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3058.38464357848     IErMin= 3 ErrMin= 4.35D-05
 ErrMax= 4.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 1.44D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.236D-01 0.521D+00 0.503D+00
 Coeff:     -0.236D-01 0.521D+00 0.503D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.38D-05 MaxDP=4.44D-03 DE=-2.26D-06 OVMax= 2.09D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.62D-06    CP:  1.01D+00  1.03D+00  8.36D-01
 E= -3058.38464610734     Delta-E=       -0.000002528853 Rises=F Damp=F
 DIIS: error= 1.07D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3058.38464610734     IErMin= 4 ErrMin= 1.07D-05
 ErrMax= 1.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-07 BMatP= 1.43D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.790D-02 0.133D+00 0.200D+00 0.675D+00
 Coeff:     -0.790D-02 0.133D+00 0.200D+00 0.675D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.59D-06 MaxDP=5.89D-04 DE=-2.53D-06 OVMax= 4.21D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.51D-06    CP:  1.01D+00  1.03D+00  8.82D-01  1.10D+00
 E= -3058.38464616362     Delta-E=       -0.000000056282 Rises=F Damp=F
 DIIS: error= 5.92D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3058.38464616362     IErMin= 5 ErrMin= 5.92D-06
 ErrMax= 5.92D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 5.92D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.429D-03-0.325D-01 0.114D-01 0.376D+00 0.645D+00
 Coeff:      0.429D-03-0.325D-01 0.114D-01 0.376D+00 0.645D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.22D-06 MaxDP=6.37D-04 DE=-5.63D-08 OVMax= 3.16D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.54D-07    CP:  1.01D+00  1.03D+00  9.06D-01  1.15D+00  9.27D-01
 E= -3058.38464618541     Delta-E=       -0.000000021791 Rises=F Damp=F
 DIIS: error= 2.12D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3058.38464618541     IErMin= 6 ErrMin= 2.12D-06
 ErrMax= 2.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 1.70D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.534D-03-0.213D-01-0.258D-02 0.148D+00 0.317D+00 0.558D+00
 Coeff:      0.534D-03-0.213D-01-0.258D-02 0.148D+00 0.317D+00 0.558D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.70D-07 MaxDP=3.78D-05 DE=-2.18D-08 OVMax= 1.42D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.29D-07    CP:  1.01D+00  1.03D+00  9.08D-01  1.15D+00  9.41D-01
                    CP:  1.02D+00
 E= -3058.38464618789     Delta-E=       -0.000000002475 Rises=F Damp=F
 DIIS: error= 1.90D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3058.38464618789     IErMin= 7 ErrMin= 1.90D-06
 ErrMax= 1.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-09 BMatP= 1.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.147D-03-0.249D-02-0.318D-02-0.173D-01 0.263D-02 0.218D+00
 Coeff-Com:  0.803D+00
 Coeff:      0.147D-03-0.249D-02-0.318D-02-0.173D-01 0.263D-02 0.218D+00
 Coeff:      0.803D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.42D-07 MaxDP=2.15D-05 DE=-2.47D-09 OVMax= 2.04D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.89D-08    CP:  1.01D+00  1.03D+00  9.10D-01  1.16D+00  9.83D-01
                    CP:  1.04D+00  1.17D+00
 E= -3058.38464618956     Delta-E=       -0.000000001675 Rises=F Damp=F
 DIIS: error= 1.72D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3058.38464618956     IErMin= 8 ErrMin= 1.72D-06
 ErrMax= 1.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 2.02D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.705D-04 0.377D-02-0.105D-03-0.349D-01-0.622D-01-0.639D-01
 Coeff-Com:  0.182D+00 0.976D+00
 Coeff:     -0.705D-04 0.377D-02-0.105D-03-0.349D-01-0.622D-01-0.639D-01
 Coeff:      0.182D+00 0.976D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.04D-08 MaxDP=8.42D-06 DE=-1.68D-09 OVMax= 2.39D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.55D-08    CP:  1.01D+00  1.03D+00  9.10D-01  1.16D+00  1.00D+00
                    CP:  1.08D+00  1.27D+00  1.39D+00
 E= -3058.38464619138     Delta-E=       -0.000000001820 Rises=F Damp=F
 DIIS: error= 1.57D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3058.38464619138     IErMin= 9 ErrMin= 1.57D-06
 ErrMax= 1.57D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-10 BMatP= 1.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-03 0.184D-02 0.266D-02 0.134D-01 0.315D-02-0.173D+00
 Coeff-Com: -0.612D+00-0.633D-01 0.183D+01
 Coeff:     -0.114D-03 0.184D-02 0.266D-02 0.134D-01 0.315D-02-0.173D+00
 Coeff:     -0.612D+00-0.633D-01 0.183D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.54D-07 MaxDP=3.44D-05 DE=-1.82D-09 OVMax= 5.20D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.57D-08    CP:  1.01D+00  1.03D+00  9.10D-01  1.16D+00  1.02D+00
                    CP:  1.08D+00  1.49D+00  1.97D+00  2.40D+00
 E= -3058.38464619454     Delta-E=       -0.000000003157 Rises=F Damp=F
 DIIS: error= 1.18D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3058.38464619454     IErMin=10 ErrMin= 1.18D-06
 ErrMax= 1.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-10 BMatP= 8.27D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.547D-04-0.455D-02 0.877D-03 0.539D-01 0.844D-01 0.202D-01
 Coeff-Com: -0.503D+00-0.148D+01 0.775D+00 0.205D+01
 Coeff:      0.547D-04-0.455D-02 0.877D-03 0.539D-01 0.844D-01 0.202D-01
 Coeff:     -0.503D+00-0.148D+01 0.775D+00 0.205D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.59D-07 MaxDP=3.89D-05 DE=-3.16D-09 OVMax= 1.06D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.65D-07    CP:  1.01D+00  1.03D+00  9.09D-01  1.15D+00  1.03D+00
                    CP:  1.08D+00  1.75D+00  3.00D+00  3.00D+00  2.18D+00
 E= -3058.38464619867     Delta-E=       -0.000000004129 Rises=F Damp=F
 DIIS: error= 4.63D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3058.38464619867     IErMin=11 ErrMin= 4.63D-07
 ErrMax= 4.63D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 5.25D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.788D-04-0.293D-02-0.102D-02 0.193D-01 0.325D-01 0.946D-01
 Coeff-Com:  0.511D-01-0.594D+00-0.493D+00 0.894D+00 0.100D+01
 Coeff:      0.788D-04-0.293D-02-0.102D-02 0.193D-01 0.325D-01 0.946D-01
 Coeff:      0.511D-01-0.594D+00-0.493D+00 0.894D+00 0.100D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.20D-07 MaxDP=1.78D-05 DE=-4.13D-09 OVMax= 5.10D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.03D-08    CP:  1.01D+00  1.03D+00  9.09D-01  1.15D+00  1.03D+00
                    CP:  1.09D+00  1.78D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.50D+00
 E= -3058.38464619934     Delta-E=       -0.000000000671 Rises=F Damp=F
 DIIS: error= 1.24D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3058.38464619934     IErMin=12 ErrMin= 1.24D-07
 ErrMax= 1.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-11 BMatP= 1.56D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.784D-05 0.951D-03-0.387D-03-0.118D-01-0.208D-01 0.847D-02
 Coeff-Com:  0.138D+00 0.318D+00-0.245D+00-0.447D+00 0.784D-01 0.118D+01
 Coeff:     -0.784D-05 0.951D-03-0.387D-03-0.118D-01-0.208D-01 0.847D-02
 Coeff:      0.138D+00 0.318D+00-0.245D+00-0.447D+00 0.784D-01 0.118D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.04D-08 MaxDP=1.47D-05 DE=-6.71D-10 OVMax= 1.62D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.92D-08    CP:  1.01D+00  1.03D+00  9.09D-01  1.15D+00  1.02D+00
                    CP:  1.11D+00  1.77D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.66D+00  1.21D+00
 E= -3058.38464619940     Delta-E=       -0.000000000062 Rises=F Damp=F
 DIIS: error= 1.00D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3058.38464619940     IErMin=13 ErrMin= 1.00D-07
 ErrMax= 1.00D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-12 BMatP= 2.14D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.950D-05 0.503D-03-0.111D-04-0.438D-02-0.800D-02-0.647D-02
 Coeff-Com:  0.196D-01 0.127D+00 0.984D-02-0.191D+00-0.981D-01 0.267D+00
 Coeff-Com:  0.884D+00
 Coeff:     -0.950D-05 0.503D-03-0.111D-04-0.438D-02-0.800D-02-0.647D-02
 Coeff:      0.196D-01 0.127D+00 0.984D-02-0.191D+00-0.981D-01 0.267D+00
 Coeff:      0.884D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.29D-08 MaxDP=3.18D-06 DE=-6.18D-11 OVMax= 2.30D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.05D-09    CP:  1.01D+00  1.03D+00  9.09D-01  1.16D+00  1.02D+00
                    CP:  1.11D+00  1.77D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.68D+00  1.30D+00  1.17D+00
 E= -3058.38464619938     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 8.99D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -3058.38464619940     IErMin=14 ErrMin= 8.99D-08
 ErrMax= 8.99D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-12 BMatP= 4.96D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.445D-06-0.118D-03 0.923D-04 0.201D-02 0.328D-02-0.268D-02
 Coeff-Com: -0.327D-01-0.498D-01 0.652D-01 0.683D-01-0.435D-01-0.232D+00
 Coeff-Com:  0.186D+00 0.104D+01
 Coeff:     -0.445D-06-0.118D-03 0.923D-04 0.201D-02 0.328D-02-0.268D-02
 Coeff:     -0.327D-01-0.498D-01 0.652D-01 0.683D-01-0.435D-01-0.232D+00
 Coeff:      0.186D+00 0.104D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.12D-09 MaxDP=2.42D-06 DE= 1.55D-11 OVMax= 1.57D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.63D-09    CP:  1.01D+00  1.03D+00  9.09D-01  1.16D+00  1.02D+00
                    CP:  1.11D+00  1.76D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.68D+00  1.36D+00  1.25D+00  1.29D+00
 E= -3058.38464619938     Delta-E=        0.000000000009 Rises=F Damp=F
 DIIS: error= 7.78D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=13 EnMin= -3058.38464619940     IErMin=15 ErrMin= 7.78D-08
 ErrMax= 7.78D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-12 BMatP= 2.79D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.555D-05-0.288D-03 0.977D-05 0.241D-02 0.446D-02 0.404D-02
 Coeff-Com: -0.102D-01-0.682D-01-0.121D-01 0.108D+00 0.605D-01-0.144D+00
 Coeff-Com: -0.533D+00-0.452D-01 0.163D+01
 Coeff:      0.555D-05-0.288D-03 0.977D-05 0.241D-02 0.446D-02 0.404D-02
 Coeff:     -0.102D-01-0.682D-01-0.121D-01 0.108D+00 0.605D-01-0.144D+00
 Coeff:     -0.533D+00-0.452D-01 0.163D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.18D-09 MaxDP=1.49D-06 DE= 9.09D-12 OVMax= 3.04D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.76D-09    CP:  1.01D+00  1.03D+00  9.09D-01  1.16D+00  1.02D+00
                    CP:  1.11D+00  1.76D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.68D+00  1.37D+00  1.33D+00  1.72D+00  1.99D+00
 E= -3058.38464619940     Delta-E=       -0.000000000023 Rises=F Damp=F
 DIIS: error= 5.87D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -3058.38464619940     IErMin=16 ErrMin= 5.87D-08
 ErrMax= 5.87D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-12 BMatP= 1.92D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.761D-06 0.937D-04-0.733D-04-0.183D-02-0.268D-02 0.168D-02
 Coeff-Com:  0.321D-01 0.433D-01-0.655D-01-0.573D-01 0.490D-01 0.212D+00
 Coeff-Com: -0.210D+00-0.100D+01 0.681D-01 0.193D+01
 Coeff:      0.761D-06 0.937D-04-0.733D-04-0.183D-02-0.268D-02 0.168D-02
 Coeff:      0.321D-01 0.433D-01-0.655D-01-0.573D-01 0.490D-01 0.212D+00
 Coeff:     -0.210D+00-0.100D+01 0.681D-01 0.193D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.17D-08 MaxDP=3.43D-06 DE=-2.27D-11 OVMax= 4.88D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.18D-09    CP:  1.01D+00  1.03D+00  9.09D-01  1.16D+00  1.02D+00
                    CP:  1.11D+00  1.77D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.69D+00  1.40D+00  1.38D+00  2.01D+00  3.00D+00
                    CP:  2.41D+00
 E= -3058.38464619939     Delta-E=        0.000000000010 Rises=F Damp=F
 DIIS: error= 3.06D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=13 EnMin= -3058.38464619940     IErMin=17 ErrMin= 3.06D-08
 ErrMax= 3.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-13 BMatP= 1.23D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.350D-05 0.249D-03-0.396D-04-0.263D-02-0.433D-02-0.275D-02
 Coeff-Com:  0.245D-01 0.678D-01-0.237D-01-0.104D+00-0.170D-01 0.204D+00
 Coeff-Com:  0.262D+00-0.478D+00-0.109D+01 0.981D+00 0.118D+01
 Coeff:     -0.350D-05 0.249D-03-0.396D-04-0.263D-02-0.433D-02-0.275D-02
 Coeff:      0.245D-01 0.678D-01-0.237D-01-0.104D+00-0.170D-01 0.204D+00
 Coeff:      0.262D+00-0.478D+00-0.109D+01 0.981D+00 0.118D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.83D-09 MaxDP=1.49D-06 DE= 1.00D-11 OVMax= 4.01D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.58D-09    CP:  1.01D+00  1.03D+00  9.09D-01  1.15D+00  1.02D+00
                    CP:  1.11D+00  1.77D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.70D+00  1.40D+00  1.39D+00  2.28D+00  3.00D+00
                    CP:  3.00D+00  2.22D+00
 E= -3058.38464619947     Delta-E=       -0.000000000078 Rises=F Damp=F
 DIIS: error= 1.18D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3058.38464619947     IErMin=18 ErrMin= 1.18D-08
 ErrMax= 1.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-13 BMatP= 5.74D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.600D-06-0.875D-05 0.232D-04 0.371D-03 0.606D-03-0.131D-02
 Coeff-Com: -0.803D-02-0.898D-02 0.215D-01 0.888D-02-0.186D-01-0.570D-01
 Coeff-Com:  0.102D+00 0.326D+00-0.139D+00-0.625D+00 0.127D+00 0.127D+01
 Coeff:     -0.600D-06-0.875D-05 0.232D-04 0.371D-03 0.606D-03-0.131D-02
 Coeff:     -0.803D-02-0.898D-02 0.215D-01 0.888D-02-0.186D-01-0.570D-01
 Coeff:      0.102D+00 0.326D+00-0.139D+00-0.625D+00 0.127D+00 0.127D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.13D-09 MaxDP=1.06D-06 DE=-7.82D-11 OVMax= 1.77D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.76D-09    CP:  1.01D+00  1.03D+00  9.09D-01  1.15D+00  1.03D+00
                    CP:  1.11D+00  1.78D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.70D+00  1.41D+00  1.40D+00  2.30D+00  3.00D+00
                    CP:  3.00D+00  2.78D+00  1.69D+00
 E= -3058.38464619949     Delta-E=       -0.000000000026 Rises=F Damp=F
 DIIS: error= 8.75D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3058.38464619949     IErMin=19 ErrMin= 8.75D-09
 ErrMax= 8.75D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-14 BMatP= 1.32D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.374D-06-0.414D-04 0.142D-04 0.511D-03 0.843D-03 0.729D-06
 Coeff-Com: -0.602D-02-0.128D-01 0.938D-02 0.185D-01-0.195D-02-0.478D-01
 Coeff-Com: -0.136D-01 0.162D+00 0.130D+00-0.320D+00-0.141D+00 0.339D+00
 Coeff-Com:  0.883D+00
 Coeff:      0.374D-06-0.414D-04 0.142D-04 0.511D-03 0.843D-03 0.729D-06
 Coeff:     -0.602D-02-0.128D-01 0.938D-02 0.185D-01-0.195D-02-0.478D-01
 Coeff:     -0.136D-01 0.162D+00 0.130D+00-0.320D+00-0.141D+00 0.339D+00
 Coeff:      0.883D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.03D-09 MaxDP=1.71D-07 DE=-2.64D-11 OVMax= 2.68D-07

 Error on total polarization charges =  0.01417
 SCF Done:  E(UBHandHLYP) =  -3058.38464620     A.U. after   19 cycles
            NFock= 19  Conv=0.10D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 3.053485413544D+03 PE=-1.246056187977D+04 EE= 3.724864327360D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Apr 15 05:41:15 2021, MaxMem=  4294967296 cpu:     12006.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   673
 NBasis=   673 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    673 NOA=    97 NOB=    96 NVA=   576 NVB=   577

 **** Warning!!: The largest alpha MO coefficient is  0.14050036D+03


 **** Warning!!: The largest beta MO coefficient is  0.14106373D+03

 Leave Link  801 at Thu Apr 15 05:41:15 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    47.
 Will process     48 centers per pass.
 Leave Link 1101 at Thu Apr 15 05:41:17 2021, MaxMem=  4294967296 cpu:        32.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Apr 15 05:41:17 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    47.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966816.
 G2DrvN: will do    48 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Apr 15 06:03:00 2021, MaxMem=  4294967296 cpu:     20699.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=11111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965476 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat= 144 IRICut=     360 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  144 NMatS0=    144 NMatT0=    0 NMatD0=  144 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   144 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    141 vectors produced by pass  0 Test12= 1.11D-13 1.00D-09 XBig12= 1.58D+02 2.38D+00.
 AX will form   141 AO Fock derivatives at one time.
    141 vectors produced by pass  1 Test12= 1.11D-13 1.00D-09 XBig12= 1.04D+01 3.73D-01.
    141 vectors produced by pass  2 Test12= 1.11D-13 1.00D-09 XBig12= 2.63D-01 1.34D-01.
    141 vectors produced by pass  3 Test12= 1.11D-13 1.00D-09 XBig12= 3.72D-03 5.92D-03.
    141 vectors produced by pass  4 Test12= 1.11D-13 1.00D-09 XBig12= 4.29D-05 7.15D-04.
    141 vectors produced by pass  5 Test12= 1.11D-13 1.00D-09 XBig12= 4.17D-07 4.71D-05.
    120 vectors produced by pass  6 Test12= 1.11D-13 1.00D-09 XBig12= 3.72D-09 3.30D-06.
     39 vectors produced by pass  7 Test12= 1.11D-13 1.00D-09 XBig12= 4.10D-11 3.89D-07.
      3 vectors produced by pass  8 Test12= 1.11D-13 1.00D-09 XBig12= 3.73D-13 4.32D-08.
      3 vectors produced by pass  9 Test12= 1.11D-13 1.00D-09 XBig12= 1.77D-14 6.95D-09.
      1 vectors produced by pass 10 Test12= 1.11D-13 1.00D-09 XBig12= 1.30D-15 1.91D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension  1012 with   144 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      229.65 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Apr 15 08:30:59 2021, MaxMem=  4294967296 cpu:    141169.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Thu Apr 15 08:31:29 2021, MaxMem=  4294967296 cpu:       463.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Apr 15 08:31:29 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Apr 15 08:44:58 2021, MaxMem=  4294967296 cpu:     12913.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 5.53718403D+00-4.85134169D+00 3.32348828D+00
 Polarizability= 2.43712807D+02 2.24492905D+00 2.36193285D+02
                -4.12577176D+00 4.04614793D+00 2.09039459D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000051723    0.000055558    0.000046286
      2        6           0.000023896    0.000164195    0.000029047
      3        1           0.000105068    0.000024673   -0.000052422
      4        1           0.000060916    0.000048473    0.000066752
      5        1          -0.000015416    0.000012381    0.000002240
      6        6          -0.000029164   -0.000094680    0.000163015
      7        1          -0.000033420   -0.000022719   -0.000071870
      8        1           0.000088948   -0.000003781    0.000108034
      9        1           0.000002553    0.000049247    0.000000294
     10        6          -0.000208245   -0.000104640   -0.000081727
     11        1          -0.000087163    0.000064446    0.000081025
     12        6          -0.000094130    0.000049162   -0.000172147
     13        7          -0.000086871   -0.000052544   -0.000515037
     14        1          -0.000007866   -0.000123229    0.000177789
     15        1          -0.000209530   -0.000233283    0.000107583
     16        1           0.000022240    0.000333738   -0.000157975
     17        8           0.000070005   -0.000072300    0.000402982
     18        8          -0.000070155   -0.000062453   -0.000100160
     19        1          -0.000031028    0.000027873    0.000006796
     20        6          -0.000445206    0.000667809    0.000087559
     21        6          -0.000096576   -0.000195621    0.000019953
     22        6           0.000236850   -0.000437127    0.000486837
     23        1          -0.000275299    0.000140483    0.000045109
     24        1           0.000159098   -0.000124495   -0.000039841
     25        1          -0.000498993    0.000687692   -0.000141033
     26        6          -0.000327644   -0.000157648   -0.001336854
     27        1          -0.000833703    0.001028032    0.000494333
     28        1           0.000099970   -0.000299691   -0.000217496
     29        1          -0.000229960   -0.000029013    0.000021529
     30        1           0.000748917   -0.000918295    0.000953582
     31        7           0.001185383   -0.000719346    0.000958314
     32        1           0.001220696   -0.000460315    0.000357769
     33        1          -0.000711862   -0.000984182   -0.000761783
     34        6          -0.001173234    0.001219142   -0.002255561
     35        1           0.001033837    0.001031152    0.001332533
     36        8           0.001227202   -0.000304158    0.000982010
     37        8           0.001409120    0.000071227    0.000535317
     38        1          -0.000878562   -0.001159707   -0.001462189
     39        1          -0.000962211    0.000517048    0.000260679
     40       29          -0.000343982    0.000210148   -0.000007721
     41       17          -0.000277176    0.000257282    0.000046434
     42        8           0.000394850   -0.000361808   -0.000300401
     43        8           0.000202420   -0.000112530    0.000112616
     44        1           0.000002117    0.000055077   -0.000025445
     45        1           0.000051202   -0.000202124   -0.000183198
     46        1          -0.000474502    0.000648743    0.000061589
     47        1           0.000108333   -0.000127893   -0.000065144
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002255561 RMS     0.000532359
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Apr 15 08:44:58 2021, MaxMem=  4294967296 cpu:         8.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002378552 RMS     0.000471827
 Search for a local minimum.
 Step number   6 out of a maximum of  282
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .47183D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0  0
     Eigenvalues ---    0.00031   0.00058   0.00094   0.00117   0.00154
     Eigenvalues ---    0.00170   0.00204   0.00217   0.00221   0.00241
     Eigenvalues ---    0.00272   0.00300   0.00321   0.00412   0.00497
     Eigenvalues ---    0.00514   0.00570   0.00703   0.00804   0.00923
     Eigenvalues ---    0.01101   0.01451   0.01492   0.01666   0.01920
     Eigenvalues ---    0.02006   0.02022   0.02377   0.02619   0.02761
     Eigenvalues ---    0.02853   0.03137   0.03264   0.03332   0.03750
     Eigenvalues ---    0.03852   0.03886   0.04373   0.04405   0.04467
     Eigenvalues ---    0.04522   0.04663   0.04679   0.04711   0.04734
     Eigenvalues ---    0.04772   0.04842   0.04860   0.04891   0.04932
     Eigenvalues ---    0.04948   0.05064   0.05094   0.05151   0.05201
     Eigenvalues ---    0.05463   0.05530   0.05588   0.05927   0.06018
     Eigenvalues ---    0.06389   0.06835   0.07691   0.08984   0.09115
     Eigenvalues ---    0.09682   0.11227   0.12647   0.12734   0.12900
     Eigenvalues ---    0.13074   0.13170   0.13254   0.13786   0.14352
     Eigenvalues ---    0.14722   0.15347   0.15444   0.15545   0.15830
     Eigenvalues ---    0.15914   0.16099   0.16169   0.17081   0.17773
     Eigenvalues ---    0.19275   0.19414   0.19654   0.20386   0.20552
     Eigenvalues ---    0.21573   0.22777   0.24443   0.24736   0.27755
     Eigenvalues ---    0.28202   0.30331   0.30769   0.31426   0.31696
     Eigenvalues ---    0.31929   0.32286   0.33932   0.34606   0.34942
     Eigenvalues ---    0.34975   0.35089   0.35212   0.35239   0.35321
     Eigenvalues ---    0.35404   0.35494   0.35586   0.35649   0.35988
     Eigenvalues ---    0.36251   0.36313   0.36394   0.36443   0.36572
     Eigenvalues ---    0.45609   0.46002   0.46864   0.47497   0.48233
     Eigenvalues ---    0.50013   0.50702   0.54973   0.54999   0.55402
     Eigenvalues ---    0.57032   0.57167   0.57417   0.80616   0.86348
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5
 RFO step:  Lambda=-2.12058923D-04.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  4.35D-04 SmlDif=  1.00D-05
 RMS Error=  0.2267232193D-02 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.57894    0.42106
 Iteration  1 RMS(Cart)=  0.09347209 RMS(Int)=  0.00325966
 Iteration  2 RMS(Cart)=  0.00829687 RMS(Int)=  0.00058599
 Iteration  3 RMS(Cart)=  0.00003187 RMS(Int)=  0.00058574
 Iteration  4 RMS(Cart)=  0.00000003 RMS(Int)=  0.00058574
 ITry= 1 IFail=0 DXMaxC= 3.48D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88113  -0.00016   0.00032  -0.00065  -0.00033   2.88080
    R2        2.04789   0.00003   0.00005   0.00001   0.00007   2.04796
    R3        2.05305  -0.00010   0.00008  -0.00023  -0.00015   2.05290
    R4        2.04984   0.00002  -0.00003   0.00001  -0.00003   2.04982
    R5        2.88628  -0.00009  -0.00031   0.00007  -0.00024   2.88604
    R6        2.92461   0.00027  -0.00004   0.00085   0.00081   2.92542
    R7        2.05454   0.00003  -0.00006  -0.00022  -0.00028   2.05426
    R8        2.05353   0.00008  -0.00002   0.00019   0.00017   2.05370
    R9        2.05096   0.00001  -0.00010   0.00028   0.00018   2.05114
   R10        2.04970   0.00000   0.00006  -0.00001   0.00005   2.04975
   R11        2.85093   0.00002  -0.00045   0.00042   0.00013   2.85106
   R12        2.78405  -0.00002   0.00073  -0.00094  -0.00016   2.78390
   R13        2.05092  -0.00013  -0.00017  -0.00035  -0.00053   2.05039
   R14        2.29921   0.00029  -0.00021   0.00006  -0.00006   2.29915
   R15        2.45130   0.00010   0.00005   0.00052   0.00057   2.45187
   R16        1.90231  -0.00005   0.00006  -0.00013  -0.00007   1.90224
   R17        1.90551   0.00025   0.00019   0.00061   0.00080   1.90630
   R18        3.86774   0.00043   0.00152   0.00315   0.00455   3.87229
   R19        3.85458   0.00013   0.00145   0.01036   0.01173   3.86632
   R20        1.81671  -0.00004   0.00003  -0.00015  -0.00012   1.81659
   R21        2.92662  -0.00107  -0.00138  -0.00380  -0.00518   2.92144
   R22        2.81646   0.00027   0.00155   0.00032   0.00187   2.81833
   R23        2.85831   0.00156   0.00169   0.00110   0.00279   2.86110
   R24        2.04885  -0.00086   0.00018  -0.00378  -0.00360   2.04526
   R25        2.88218  -0.00051   0.00044  -0.00304  -0.00259   2.87959
   R26        2.88487  -0.00146  -0.00094  -0.00368  -0.00462   2.88025
   R27        2.05683  -0.00058   0.00074  -0.00116  -0.00042   2.05641
   R28        2.05247  -0.00018   0.00035  -0.00170  -0.00135   2.05112
   R29        2.04782   0.00009   0.00008   0.00034   0.00042   2.04823
   R30        2.05003   0.00060  -0.00023   0.00226   0.00204   2.05207
   R31        2.04825   0.00001  -0.00004   0.00003  -0.00001   2.04825
   R32        2.05092   0.00005  -0.00082   0.00035  -0.00047   2.05045
   R33        2.05619  -0.00141   0.00048  -0.00500  -0.00452   2.05167
   R34        1.91531   0.00119  -0.00077   0.00272   0.00195   1.91727
   R35        1.91728   0.00070   0.00005   0.00038   0.00043   1.91771
   R36        1.91877   0.00095  -0.00045   0.00303   0.00258   1.92136
   R37        2.45845   0.00119  -0.00034  -0.00068  -0.00023   2.45822
   R38        2.28071  -0.00033   0.00004  -0.00079  -0.00094   2.27977
   R39        1.81084   0.00044  -0.00014   0.00120   0.00106   1.81190
   R40        4.32595   0.00049   0.00819   0.08183   0.09078   4.41672
   R41        3.91665   0.00051  -0.00141   0.02056   0.01827   3.93492
   R42        4.31257   0.00016  -0.00157  -0.00262  -0.00419   4.30837
   R43        4.43781   0.00021  -0.00760  -0.02314  -0.03114   4.40667
   R44        4.38111  -0.00017   0.00431  -0.00846  -0.00414   4.37697
   R45        1.80505  -0.00044   0.00019  -0.00114  -0.00080   1.80424
   R46        1.80362  -0.00004  -0.00007  -0.00023  -0.00031   1.80332
   R47        1.80368   0.00004  -0.00004  -0.00006  -0.00010   1.80357
   R48        1.80298   0.00003  -0.00003  -0.00006  -0.00009   1.80289
    A1        1.96742  -0.00015   0.00038  -0.00096  -0.00058   1.96684
    A2        1.94485   0.00000  -0.00012  -0.00036  -0.00048   1.94438
    A3        1.90023   0.00001   0.00007   0.00070   0.00077   1.90100
    A4        1.88889   0.00005  -0.00019   0.00005  -0.00014   1.88875
    A5        1.87665   0.00008  -0.00016   0.00049   0.00033   1.87698
    A6        1.88280   0.00001  -0.00001   0.00015   0.00015   1.88294
    A7        1.91534   0.00005  -0.00015   0.00050   0.00035   1.91569
    A8        1.98281  -0.00005  -0.00135  -0.00042  -0.00177   1.98104
    A9        1.89367  -0.00003   0.00026  -0.00096  -0.00069   1.89297
   A10        1.90995   0.00008   0.00107   0.00034   0.00141   1.91136
   A11        1.90366  -0.00009  -0.00033   0.00007  -0.00025   1.90341
   A12        1.85628   0.00004   0.00051   0.00046   0.00097   1.85725
   A13        1.92951   0.00002   0.00030   0.00066   0.00097   1.93048
   A14        1.98073  -0.00015  -0.00038   0.00007  -0.00031   1.98041
   A15        1.91171   0.00007  -0.00033   0.00014  -0.00020   1.91151
   A16        1.88234   0.00008   0.00037  -0.00012   0.00025   1.88259
   A17        1.88581   0.00000   0.00008   0.00009   0.00018   1.88599
   A18        1.87057  -0.00001  -0.00002  -0.00089  -0.00091   1.86966
   A19        1.96889   0.00008  -0.00300   0.00272  -0.00030   1.96859
   A20        1.93375  -0.00036   0.00245  -0.00442  -0.00197   1.93178
   A21        1.89959   0.00014   0.00028  -0.00004   0.00025   1.89984
   A22        1.85318   0.00013  -0.00033  -0.00130  -0.00161   1.85157
   A23        1.87316  -0.00009   0.00115  -0.00009   0.00105   1.87422
   A24        1.93448   0.00013  -0.00063   0.00337   0.00273   1.93721
   A25        2.13466  -0.00003  -0.00069   0.00042  -0.00022   2.13445
   A26        2.01310  -0.00009   0.00060  -0.00126  -0.00068   2.01242
   A27        2.13537   0.00012   0.00011   0.00082   0.00091   2.13628
   A28        1.94037  -0.00027   0.00038  -0.00350  -0.00305   1.93732
   A29        1.92651   0.00027  -0.00107   0.00608   0.00506   1.93157
   A30        1.96171  -0.00010  -0.00075  -0.00027  -0.00130   1.96042
   A31        1.85999  -0.00003  -0.00056  -0.00120  -0.00178   1.85821
   A32        1.93184   0.00014  -0.00020  -0.00558  -0.00571   1.92613
   A33        1.83807   0.00003   0.00228   0.00499   0.00734   1.84541
   A34        2.00011  -0.00003  -0.00015  -0.00025  -0.00064   1.99947
   A35        1.93102   0.00000  -0.00020   0.00032   0.00012   1.93114
   A36        1.91745   0.00131   0.00116   0.00565   0.00679   1.92425
   A37        1.98744  -0.00129   0.01162  -0.01421  -0.00264   1.98480
   A38        1.91981  -0.00005  -0.00366  -0.00577  -0.00945   1.91036
   A39        1.85623   0.00071  -0.00550   0.00913   0.00369   1.85992
   A40        1.87605  -0.00170   0.00003  -0.01028  -0.01023   1.86582
   A41        1.90279   0.00098  -0.00428   0.01601   0.01175   1.91455
   A42        1.95685  -0.00048   0.00164  -0.01354  -0.01188   1.94497
   A43        1.97065   0.00081   0.00062   0.00757   0.00814   1.97879
   A44        1.81670  -0.00020  -0.00106   0.00181   0.00079   1.81749
   A45        1.94985  -0.00058  -0.00114  -0.00322  -0.00435   1.94550
   A46        1.85727   0.00071  -0.00264   0.01533   0.01270   1.86997
   A47        1.90331  -0.00021   0.00245  -0.00687  -0.00443   1.89889
   A48        1.95348   0.00000   0.00047  -0.00012   0.00033   1.95381
   A49        1.89459   0.00026  -0.00075   0.00567   0.00492   1.89951
   A50        1.96904  -0.00072   0.00092  -0.01227  -0.01136   1.95768
   A51        1.87221   0.00000  -0.00022   0.00412   0.00388   1.87609
   A52        1.90680   0.00036   0.00151  -0.00150  -0.00002   1.90679
   A53        1.86294   0.00013  -0.00215   0.00529   0.00315   1.86609
   A54        1.90249  -0.00031   0.00098  -0.00305  -0.00207   1.90042
   A55        1.97456   0.00018   0.00111  -0.00038   0.00073   1.97529
   A56        1.95467  -0.00068  -0.00222  -0.00217  -0.00439   1.95027
   A57        1.86076   0.00028   0.00049   0.00540   0.00590   1.86666
   A58        1.87682   0.00046  -0.00133   0.00317   0.00183   1.87866
   A59        1.88980   0.00013   0.00095  -0.00238  -0.00143   1.88837
   A60        1.93784  -0.00022   0.00245  -0.00337  -0.00094   1.93690
   A61        1.96670  -0.00175  -0.00051  -0.01143  -0.01194   1.95476
   A62        1.93470   0.00072  -0.00100   0.00452   0.00351   1.93821
   A63        1.86470   0.00078   0.00140   0.00284   0.00423   1.86893
   A64        1.88792   0.00032  -0.00171   0.00793   0.00620   1.89412
   A65        1.86814   0.00024  -0.00074   0.00028  -0.00047   1.86767
   A66        2.06582   0.00222   0.00324   0.00570   0.00998   2.07581
   A67        2.10492  -0.00238  -0.00114  -0.01138  -0.01148   2.09344
   A68        2.11212   0.00016  -0.00196   0.00532   0.00145   2.11357
   A69        1.98333   0.00204   0.00144   0.01366   0.01516   1.99849
   A70        2.05594  -0.00076  -0.00422  -0.05176  -0.05662   1.99932
   A71        2.16938  -0.00096   0.00563   0.05493   0.06045   2.22983
   A72        2.36797   0.00038   0.00192   0.01516   0.01145   2.37942
   A73        1.40193   0.00001  -0.00036  -0.00376  -0.00396   1.39797
   A74        1.69805  -0.00020   0.00261  -0.01103  -0.00873   1.68932
   A75        1.49575   0.00047   0.01089   0.02692   0.03861   1.53436
   A76        1.62033   0.00013  -0.00360   0.03352   0.02950   1.64983
   A77        1.54418  -0.00004  -0.00752   0.00993   0.00126   1.54544
   A78        1.48494   0.00025  -0.00679   0.01161   0.00523   1.49017
   A79        1.56198  -0.00031   0.00152  -0.04745  -0.04572   1.51626
   A80        1.63883   0.00024   0.00562   0.00483   0.01166   1.65049
   A81        1.62473  -0.00026  -0.00136  -0.03833  -0.04143   1.58329
   A82        1.52408  -0.00036  -0.00796  -0.02938  -0.03604   1.48805
   A83        1.62867   0.00001   0.00408   0.02050   0.02477   1.65344
   A84        1.60712   0.00007   0.00151   0.01780   0.01963   1.62675
   A85        2.02682  -0.00002  -0.00361   0.02038   0.01531   2.04213
   A86        1.96728   0.00019   0.00411   0.02698   0.03142   1.99870
   A87        1.85366  -0.00006   0.00132  -0.00004   0.00072   1.85438
   A88        1.93596   0.00007   0.00346   0.03417   0.03783   1.97379
   A89        2.17539  -0.00031  -0.00361  -0.04700  -0.05030   2.12510
   A90        1.85517   0.00020  -0.00004   0.00105   0.00154   1.85671
   A91        2.17662   0.00053   0.00593  -0.01197  -0.00804   2.16858
   A92        2.94611  -0.00003  -0.00788   0.00617  -0.00271   2.94340
   A93        3.09998  -0.00019   0.00225  -0.01479  -0.01270   3.08728
   A94        3.11608   0.00060   0.00729   0.06044   0.06811   3.18419
   A95        3.13633   0.00017   0.01189  -0.01398  -0.00315   3.13319
   A96        3.16720  -0.00026   0.00332  -0.03241  -0.02902   3.13818
   A97        3.04970  -0.00016  -0.00655  -0.04656  -0.05302   2.99668
    D1       -2.99946   0.00005   0.00070  -0.00475  -0.00405  -3.00351
    D2        1.13943  -0.00006   0.00037  -0.00527  -0.00490   1.13454
    D3       -0.92099  -0.00005   0.00038  -0.00494  -0.00457  -0.92556
    D4        1.15590   0.00008   0.00075  -0.00385  -0.00310   1.15280
    D5       -0.98839  -0.00002   0.00042  -0.00437  -0.00395  -0.99234
    D6       -3.04882  -0.00002   0.00043  -0.00405  -0.00362  -3.05244
    D7       -0.91864   0.00006   0.00079  -0.00427  -0.00348  -0.92212
    D8       -3.06294  -0.00004   0.00046  -0.00479  -0.00433  -3.06727
    D9        1.15982  -0.00004   0.00047  -0.00447  -0.00400   1.15582
   D10       -1.03634  -0.00006  -0.00097  -0.00255  -0.00352  -1.03986
   D11        3.12935  -0.00007  -0.00140  -0.00293  -0.00433   3.12502
   D12        1.03980  -0.00001  -0.00089  -0.00195  -0.00283   1.03697
   D13        1.15043  -0.00004  -0.00203  -0.00251  -0.00454   1.14589
   D14       -0.96706  -0.00004  -0.00246  -0.00289  -0.00536  -0.97242
   D15       -3.05661   0.00002  -0.00195  -0.00190  -0.00385  -3.06046
   D16       -3.10865   0.00000  -0.00100  -0.00173  -0.00273  -3.11138
   D17        1.05704  -0.00001  -0.00144  -0.00211  -0.00354   1.05350
   D18       -1.03251   0.00005  -0.00092  -0.00112  -0.00204  -1.03455
   D19       -0.83467   0.00003  -0.00248  -0.00091  -0.00338  -0.83804
   D20       -2.90961   0.00007  -0.00174   0.00198   0.00023  -2.90938
   D21        1.24227   0.00005  -0.00272   0.00064  -0.00208   1.24019
   D22       -2.98193  -0.00005  -0.00214  -0.00152  -0.00364  -2.98557
   D23        1.22632  -0.00001  -0.00140   0.00137  -0.00004   1.22628
   D24       -0.90499  -0.00003  -0.00238   0.00004  -0.00234  -0.90733
   D25        1.24723  -0.00001  -0.00259  -0.00203  -0.00461   1.24261
   D26       -0.82772   0.00003  -0.00186   0.00086  -0.00101  -0.82873
   D27       -2.95902   0.00001  -0.00284  -0.00048  -0.00332  -2.96234
   D28       -1.75308   0.00037   0.00748   0.00454   0.01202  -1.74106
   D29        1.39897   0.00025   0.00555   0.00613   0.01169   1.41066
   D30        0.36815   0.00006   0.00851  -0.00017   0.00832   0.37647
   D31       -2.76298  -0.00006   0.00657   0.00141   0.00799  -2.75500
   D32        2.43788   0.00022   0.00818   0.00302   0.01119   2.44907
   D33       -0.69325   0.00010   0.00624   0.00461   0.01086  -0.68239
   D34       -0.39874  -0.00001  -0.00597  -0.00884  -0.01479  -0.41354
   D35       -2.45902   0.00003  -0.00483  -0.00903  -0.01388  -2.47289
   D36        1.77781  -0.00011  -0.00650  -0.01909  -0.02560   1.75221
   D37       -2.54231   0.00003  -0.00353  -0.00872  -0.01224  -2.55455
   D38        1.68060   0.00007  -0.00240  -0.00891  -0.01133   1.66928
   D39       -0.36576  -0.00007  -0.00407  -0.01898  -0.02305  -0.38881
   D40        1.71204   0.00000  -0.00438  -0.00960  -0.01397   1.69806
   D41       -0.34823   0.00005  -0.00325  -0.00979  -0.01306  -0.36129
   D42       -2.39460  -0.00010  -0.00492  -0.01986  -0.02478  -2.41938
   D43       -0.17588   0.00002  -0.00840   0.01917   0.01082  -0.16506
   D44        2.95453   0.00015  -0.00633   0.01746   0.01116   2.96569
   D45       -3.12695   0.00008   0.00089  -0.00073   0.00015  -3.12680
   D46        0.02510  -0.00004  -0.00104   0.00086  -0.00018   0.02493
   D47        0.24698   0.00005   0.00046   0.02221   0.02266   0.26964
   D48       -2.92021   0.00031  -0.00286   0.05462   0.05167  -2.86854
   D49        1.74330   0.00022  -0.00823   0.02979   0.02162   1.76492
   D50       -1.30641   0.00039  -0.00168   0.07634   0.07464  -1.23176
   D51        2.42822  -0.00028   0.00024   0.01313   0.01336   2.44158
   D52       -0.73897  -0.00001  -0.00308   0.04554   0.04238  -0.69660
   D53       -2.35865  -0.00010  -0.00844   0.02071   0.01232  -2.34633
   D54        0.87483   0.00006  -0.00190   0.06726   0.06535   0.94018
   D55       -1.85134  -0.00024   0.00073   0.01177   0.01251  -1.83882
   D56        1.26465   0.00003  -0.00259   0.04418   0.04153   1.30618
   D57       -0.35502  -0.00006  -0.00796   0.01935   0.01148  -0.34355
   D58        2.87846   0.00010  -0.00141   0.06591   0.06450   2.94296
   D59       -0.04665  -0.00004   0.00414  -0.02265  -0.01854  -0.06519
   D60        3.10020  -0.00021  -0.00775  -0.00868  -0.01540   3.08480
   D61       -1.55575  -0.00047  -0.00811  -0.04841  -0.05725  -1.61299
   D62        1.57590   0.00015   0.00023   0.01954   0.01962   1.59552
   D63        3.01570  -0.00069  -0.00980  -0.05527  -0.06504   2.95067
   D64       -1.04640  -0.00122  -0.00945  -0.06476  -0.07420  -1.12060
   D65        1.01532  -0.00119  -0.00685  -0.06803  -0.07486   0.94046
   D66       -1.18773   0.00030  -0.00823  -0.04899  -0.05724  -1.24497
   D67        1.03335  -0.00023  -0.00789  -0.05847  -0.06640   0.96695
   D68        3.09507  -0.00020  -0.00529  -0.06175  -0.06706   3.02801
   D69        0.95391   0.00062  -0.00832  -0.04263  -0.05093   0.90298
   D70       -3.10819   0.00009  -0.00798  -0.05211  -0.06010   3.11489
   D71       -1.04648   0.00012  -0.00538  -0.05538  -0.06075  -1.10723
   D72       -0.70510  -0.00041   0.01616  -0.03911  -0.02294  -0.72804
   D73       -2.79613  -0.00006   0.01297  -0.03259  -0.01960  -2.81573
   D74        1.39384   0.00031   0.01496  -0.02835  -0.01337   1.38047
   D75       -2.86359  -0.00007   0.00480  -0.03091  -0.02614  -2.88973
   D76        1.32857   0.00028   0.00162  -0.02439  -0.02280   1.30577
   D77       -0.76465   0.00066   0.00360  -0.02015  -0.01657  -0.78122
   D78        1.38359  -0.00074   0.01242  -0.04898  -0.03655   1.34704
   D79       -0.70743  -0.00039   0.00923  -0.04246  -0.03322  -0.74065
   D80       -2.80065  -0.00001   0.01122  -0.03822  -0.02698  -2.82764
   D81        1.32989   0.00015  -0.04142   0.10338   0.06212   1.39201
   D82       -1.78487  -0.00008  -0.05408   0.11839   0.06414  -1.72074
   D83       -2.83907   0.00150  -0.03672   0.10813   0.07159  -2.76748
   D84        0.32935   0.00127  -0.04938   0.12314   0.07361   0.40296
   D85       -0.82104   0.00038  -0.04154   0.10878   0.06740  -0.75364
   D86        2.34738   0.00015  -0.05420   0.12379   0.06941   2.41679
   D87       -0.92607   0.00033   0.00179  -0.00005   0.00177  -0.92430
   D88       -2.98917   0.00017   0.00226  -0.00866  -0.00638  -2.99554
   D89        1.23304   0.00027   0.00487  -0.01152  -0.00660   1.22644
   D90        3.12493   0.00012   0.00054   0.00346   0.00397   3.12890
   D91        1.06184  -0.00005   0.00101  -0.00515  -0.00418   1.05766
   D92       -0.99914   0.00005   0.00362  -0.00801  -0.00441  -1.00355
   D93        1.04934   0.00027  -0.00017   0.00411   0.00393   1.05327
   D94       -1.01375   0.00010   0.00030  -0.00450  -0.00421  -1.01797
   D95       -3.07473   0.00020   0.00291  -0.00736  -0.00444  -3.07917
   D96        3.06220   0.00035  -0.00153  -0.01901  -0.02054   3.04166
   D97        0.99531   0.00009  -0.00351  -0.02350  -0.02700   0.96831
   D98       -1.14638   0.00030  -0.00390  -0.01840  -0.02230  -1.16868
   D99       -0.99621  -0.00013   0.00026  -0.03393  -0.03368  -1.02989
   D100      -3.06310  -0.00039  -0.00171  -0.03841  -0.04013  -3.10324
   D101       1.07840  -0.00018  -0.00211  -0.03332  -0.03544   1.04296
   D102       1.05185   0.00026  -0.00213  -0.02131  -0.02343   1.02841
   D103      -1.01505   0.00000  -0.00411  -0.02579  -0.02989  -1.04494
   D104       3.12645   0.00021  -0.00450  -0.02069  -0.02519   3.10126
   D105       0.06230   0.00015  -0.01882   0.08787   0.06906   0.13135
   D106      -2.69222  -0.00043  -0.02735   0.03274   0.00555  -2.68667
   D107      -3.10623   0.00035  -0.00611   0.07252   0.06681  -3.03942
   D108       0.42243  -0.00023  -0.01464   0.01739   0.00331   0.42574
   D109       3.09115   0.00028   0.04990   0.09113   0.14066  -3.05137
   D110      -0.02290   0.00001   0.03692   0.10655   0.14260   0.11970
   D111      -0.17902   0.00035  -0.01165  -0.08157  -0.09167  -0.27069
   D112      -2.88872  -0.00102  -0.01987  -0.12939  -0.14891  -3.03763
   D113       1.05321   0.00026  -0.04058  -0.14779  -0.18891   0.86429
   D114      -2.06271  -0.00001  -0.03772  -0.17931  -0.21753  -2.28024
   D115      -0.43014   0.00000  -0.03341  -0.16119  -0.19539  -0.62553
   D116       2.61642  -0.00004  -0.03836  -0.19499  -0.23397   2.38245
   D117      -2.39636   0.00003   0.00914   0.06231   0.07186  -2.32449
   D118       1.74277  -0.00004   0.00678   0.02271   0.02934   1.77211
   D119      -0.98898  -0.00001   0.00818   0.05579   0.06476  -0.92422
   D120      -3.13304  -0.00008   0.00581   0.01619   0.02223  -3.11080
   D121       0.55042  -0.00002   0.00036   0.06979   0.06971   0.62012
   D122      -1.59364  -0.00008  -0.00201   0.03019   0.02718  -1.56646
   D123       2.19259   0.00021   0.00614   0.07346   0.07934   2.27193
   D124       0.04853   0.00014   0.00378   0.03386   0.03682   0.08535
   D125       2.10175  -0.00013   0.00236   0.02265   0.02142   2.12317
   D126      -0.17559   0.00007   0.00512   0.05518   0.05787  -0.11772
   D127      -0.06430   0.00002   0.00254   0.00097   0.00330  -0.06099
   D128      -2.34164   0.00021   0.00530   0.03351   0.03976  -2.30188
   D129      -1.81140   0.00005  -0.00399  -0.02549  -0.02928  -1.84068
   D130       2.22045  -0.00003  -0.00426  -0.01872  -0.02323   2.19722
   D131       3.07052   0.00006  -0.00376  -0.01868  -0.02078   3.04974
   D132       0.81918  -0.00002  -0.00403  -0.01191  -0.01473   0.80445
   D133       1.52595   0.00008   0.00382  -0.03105  -0.02606   1.49990
   D134      -0.72538   0.00000   0.00355  -0.02428  -0.02001  -0.74539
   D135      -0.11129  -0.00014  -0.00146  -0.03412  -0.03504  -0.14633
   D136      -2.36262  -0.00022  -0.00173  -0.02735  -0.02900  -2.39162
   D137      -0.35919  -0.00018   0.01129   0.00198   0.01207  -0.34712
   D138       1.84329   0.00002   0.01521   0.05237   0.06665   1.90994
         Item               Value     Threshold  Converged?
 Maximum Force            0.002379     0.000450     NO 
 RMS     Force            0.000472     0.000300     NO 
 Maximum Displacement     0.348088     0.001800     NO 
 RMS     Displacement     0.097233     0.001200     NO 
 Predicted change in Energy=-5.382488D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Apr 15 08:44:59 2021, MaxMem=  4294967296 cpu:         6.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.666345   -1.524674    1.085129
      2          6           0       -4.042030   -0.189609    0.695520
      3          1           0       -3.926897   -2.267238    1.361334
      4          1           0       -5.270207   -1.930430    0.278368
      5          1           0       -5.313764   -1.373399    1.942203
      6          6           0       -5.137506    0.858343    0.510730
      7          1           0       -5.833437    0.551434   -0.265518
      8          1           0       -4.756632    1.840011    0.247303
      9          1           0       -5.693009    0.968989    1.435773
     10          6           0       -3.175760   -0.263493   -0.585349
     11          1           0       -3.379206    0.127281    1.496743
     12          6           0       -2.207062   -1.420041   -0.569861
     13          7           0       -2.357204    0.952675   -0.730754
     14          1           0       -3.827644   -0.398065   -1.442210
     15          1           0       -2.768588    1.725864   -0.234539
     16          1           0       -2.301904    1.231062   -1.698774
     17          8           0       -1.033072   -1.280846   -0.282415
     18          8           0       -2.711364   -2.570201   -0.895813
     19          1           0       -2.041992   -3.258711   -0.851165
     20          6           0        3.501809   -1.138540    0.841299
     21          6           0        4.756405   -0.386248    0.341267
     22          6           0        5.242700   -0.939381   -0.992736
     23          1           0        5.388545   -2.014356   -0.957190
     24          1           0        6.199208   -0.488529   -1.230681
     25          1           0        4.567364   -0.696450   -1.807660
     26          6           0        4.572346    1.125696    0.284469
     27          1           0        5.518744   -0.619107    1.082084
     28          1           0        5.519136    1.584865    0.024549
     29          1           0        4.262554    1.554061    1.232031
     30          1           0        3.848191    1.414586   -0.471096
     31          7           0        3.204656   -0.764719    2.254175
     32          1           0        4.056227   -0.714752    2.803439
     33          1           0        2.597412   -1.440366    2.706498
     34          6           0        2.251615   -0.836057    0.042670
     35          1           0        3.692329   -2.203894    0.831054
     36          8           0        2.072951   -1.435587   -1.097864
     37          8           0        1.455751   -0.027622    0.453089
     38          1           0        2.714126   -2.121771   -1.291194
     39          1           0        2.735618    0.136060    2.302714
     40         29           0       -0.421275    0.665055   -0.123810
     41         17           0        0.144939    2.868532    0.024510
     42          8           0        0.164278    0.466750   -2.372276
     43          8           0       -0.954850    0.516748    2.125201
     44          1           0       -0.715377    1.297599    2.618983
     45          1           0       -0.688499   -0.229687    2.656332
     46          1           0        0.729178   -0.265261   -2.610229
     47          1           0        0.566083    1.246928   -2.747130
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524455   0.000000
     3  H    1.083732   2.184744   0.000000
     4  H    1.086347   2.170919   1.758049   0.000000
     5  H    1.084717   2.138430   1.749216   1.755143   0.000000
     6  C    2.496137   1.527226   3.458086   2.801581   2.657227
     7  H    2.737987   2.163765   3.771797   2.602439   2.974739
     8  H    3.468604   2.197935   4.335784   3.805384   3.675471
     9  H    2.719438   2.148501   3.687528   3.150393   2.426331
    10  C    2.569614   1.548065   2.892883   2.812719   3.491628
    11  H    2.134270   1.087066   2.460086   3.048687   2.488572
    12  C    2.966144   2.546028   2.721229   3.219137   3.995527
    13  N    3.842762   2.485500   4.148325   4.220924   4.614820
    14  H    2.891385   2.158542   3.370982   2.718367   3.822837
    15  H    3.988609   2.481069   4.453465   4.459782   4.563065
    16  H    4.575454   3.283137   4.923715   4.766020   5.395483
    17  O    3.889769   3.346787   3.471182   4.323164   4.825123
    18  O    2.973081   3.157567   2.581476   2.887159   4.032264
    19  H    3.693690   3.976402   3.070999   3.668998   4.696998
    20  C    8.180910   7.604684   7.531936   8.825658   8.887152
    21  C    9.520376   8.807759   8.943064  10.145018  10.244304
    22  C   10.141463   9.466709   9.559621  10.635746  10.965454
    23  H   10.271888   9.746635   9.602966  10.730454  11.106608
    24  H   11.157814  10.425093  10.602846  11.657778  11.974920
    25  H    9.711620   8.980226   9.201215  10.131733  10.590393
    26  C    9.644632   8.723901   9.214595  10.306104  10.330959
    27  H   10.225267   9.578220   9.592416  10.898026  10.892749
    28  H   10.702247   9.747556  10.288500  11.350402  11.392122
    29  H    9.445921   8.502608   9.038039  10.194345  10.038936
    30  H    9.141029   8.135725   8.795773   9.741458   9.876148
    31  N    7.993551   7.434690   7.342600   8.779863   8.545835
    32  H    8.927028   8.384561   8.259549   9.738389   9.432512
    33  H    7.442991   7.049157   6.712659   8.248357   7.948291
    34  C    7.029871   6.360351   6.477743   7.604670   7.818690
    35  H    8.390073   7.993499   7.637920   8.983724   9.112304
    36  O    7.084596   6.493202   6.537390   7.487379   7.988080
    37  O    6.334090   5.505506   5.900312   6.992117   7.060801
    38  H    7.776553   7.302460   7.152639   8.139392   8.686883
    39  H    7.683073   6.973209   7.145008   8.512437   8.197621
    40  Cu   4.927176   3.809411   4.805557   5.514565   5.688598
    41  Cl   6.601032   5.228115   6.689027   7.240047   7.174188
    42  O    6.265328   5.247400   6.176750   6.504307   7.211784
    43  O    4.361691   3.474709   4.143324   5.293559   4.754606
    44  H    5.091963   4.120451   4.960202   6.053521   5.360730
    45  H    4.468661   3.884914   4.039289   5.435005   4.817793
    46  H    6.659839   5.805008   6.438964   6.863628   7.646552
    47  H    7.053105   5.928759   7.029630   7.301474   7.964205
                    6          7          8          9         10
     6  C    0.000000
     7  H    1.086773   0.000000
     8  H    1.085417   1.755827   0.000000
     9  H    1.084680   1.757402   1.745836   0.000000
    10  C    2.511643   2.798150   2.759927   3.455501   0.000000
    11  H    2.144363   3.051020   2.528211   2.462900   2.128192
    12  C    3.866033   4.138832   4.218532   4.677805   1.508714
    13  N    3.046352   3.530104   2.738835   3.977650   1.473174
    14  H    2.666135   2.511844   2.954058   3.692047   1.085022
    15  H    2.630550   3.282308   2.048785   3.451817   2.060679
    16  H    3.614065   3.871414   3.191195   4.625328   2.058406
    17  O    4.695912   5.138194   4.887254   5.452425   2.391210
    18  O    4.429384   4.459733   4.993977   5.181927   2.373384
    19  H    5.327955   5.406962   5.879870   6.036013   3.213630
    20  C    8.873251   9.551329   8.799230   9.451971   6.884109
    21  C    9.973324  10.648577   9.770514  10.593624   7.987048
    22  C   10.641471  11.199651  10.452242  11.363506   8.455369
    23  H   11.009312  11.532328  10.919322  11.722947   8.749350
    24  H   11.548492  12.116007  11.297654  12.274330   9.399847
    25  H   10.098357  10.588299   9.878938  10.888930   7.850954
    26  C    9.716166  10.436119   9.356359  10.330904   7.919569
    27  H   10.773345  11.491658  10.598466  11.329190   8.860090
    28  H   10.692438  11.403203  10.281349  11.317379   8.910085
    29  H    9.453328  10.255581   9.077289   9.974821   7.869872
    30  H    9.056276   9.722203   8.645234   9.740083   7.222527
    31  N    8.675575   9.474611   8.613610   9.101867   7.001702
    32  H    9.604992  10.432027   9.525079   9.987647   7.999322
    33  H    8.362680   9.158568   8.419649   8.726444   6.749133
    34  C    7.595339   8.209030   7.504581   8.265348   5.493509
    35  H    9.351251   9.976699   9.385035   9.925596   7.276126
    36  O    7.735656   8.194633   7.692998   8.515364   5.402355
    37  O    6.652766   7.347378   6.490308   7.284481   4.752355
    38  H    8.589303   9.014370   8.595052   9.363176   6.216283
    39  H    8.106725   8.955281   7.953740   8.513937   6.591278
    40  Cu   4.762650   5.415209   4.507058   5.505983   2.943197
    41  Cl   5.672873   6.418259   5.013272   6.299331   4.605274
    42  O    6.047643   6.357530   5.741376   7.004377   3.857748
    43  O    4.496422   5.432987   4.441967   4.809364   3.590027
    44  H    4.918628   5.922133   4.717078   5.126870   4.331078
    45  H    5.057774   5.968060   5.161083   5.288829   4.086086
    46  H    6.739499   7.016593   6.533894   7.690123   4.398714
    47  H    6.579937   6.898983   6.135933   7.533270   4.577779
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.835310   0.000000
    13  N    2.586022   2.382900   0.000000
    14  H    3.019028   2.105163   2.119637   0.000000
    15  H    2.434268   3.213172   1.006622   2.662920   0.000000
    16  H    3.548274   2.883017   1.008772   2.246722   1.614499
    17  O    3.263828   1.216656   2.634947   3.151834   3.471975
    18  O    3.666981   1.297471   3.544478   2.502560   4.347037
    19  H    4.331946   1.867374   4.224882   3.423621   5.074855
    20  C    7.027111   5.887429   6.416585   7.712561   6.977114
    21  C    8.233287   7.098504   7.317471   8.767373   7.836969
    22  C    9.037286   7.477220   7.836265   9.097592   8.476976
    23  H    9.353174   7.628662   8.297661   9.369407   9.002794
    24  H    9.978181   8.483501   8.691328  10.029491   9.290705
    25  H    8.645554   6.924492   7.199235   8.408254   7.884067
    26  C    8.105160   7.291847   7.005660   8.709942   7.383690
    27  H    8.938823   7.940938   8.233312   9.683795   8.712764
    28  H    9.136323   8.311253   7.937687   9.666731   8.292971
    29  H    7.778321   7.344932   6.930756   8.741490   7.184518
    30  H    7.600317   6.686626   6.227978   7.946522   6.628319
    31  N    6.687048   6.139326   6.541677   7.953046   6.933711
    32  H    7.596192   7.148802   7.510188   8.959980   7.859008
    33  H    6.296109   5.815317   6.487647   7.718776   6.889751
    34  C    5.894786   4.538285   5.003894   6.273284   5.642935
    35  H    7.475569   6.113903   7.000002   8.060939   7.636880
    36  O    6.237031   4.312486   5.046269   6.001003   5.846417
    37  O    4.948739   4.049871   4.111093   5.625268   4.625212
    38  H    7.068205   5.023031   5.956903   6.766736   6.780926
    39  H    6.167718   5.924798   5.983780   7.575365   6.265893
    40  Cu   3.415370   2.781299   2.049128   3.804175   2.578266
    41  Cl   4.701226   4.927174   3.240625   5.348208   3.140292
    42  O    5.257455   3.525895   3.047719   4.189077   3.841482
    43  O    2.534590   3.547188   3.211402   4.670786   3.212472
    44  H    3.118502   4.447406   3.746372   5.390248   3.541423
    45  H    2.951605   3.759162   3.956628   5.165329   4.063014
    46  H    5.822382   3.757409   3.813338   4.706010   4.673633
    47  H    5.901642   4.420810   3.563420   4.869666   4.202680
                   16         17         18         19         20
    16  H    0.000000
    17  O    3.150506   0.000000
    18  O    3.906662   2.203487   0.000000
    19  H    4.576468   2.292018   0.961300   0.000000
    20  C    6.763880   4.674199   6.608383   6.171976   0.000000
    21  C    7.523110   5.891293   7.878299   7.476038   1.545958
    22  C    7.882282   6.325067   8.120105   7.646311   2.536543
    23  H    8.380078   6.498502   8.119191   7.534756   2.749798
    24  H    8.685909   7.337088   9.156625   8.702604   3.462886
    25  H    7.135405   5.833762   7.571148   7.152877   2.889262
    26  C    7.155394   6.126460   8.252584   8.016368   2.565711
    27  H    8.504048   6.725032   8.686398   8.238306   2.096620
    28  H    8.016463   7.158069   9.265677   9.022071   3.486205
    29  H    7.196253   6.194667   8.376919   8.200596   2.825155
    30  H    6.274117   5.579219   7.686785   7.528507   2.891507
    31  N    7.066198   4.965785   6.941288   6.587143   1.491396
    32  H    8.030065   5.978622   7.932681   7.550903   2.082539
    33  H    7.109588   4.705259   6.514312   6.122696   2.094756
    34  C    5.295294   3.330569   5.340333   5.010315   1.514031
    35  H    7.357295   4.941786   6.642555   6.068356   1.082304
    36  O    5.158630   3.215008   4.921162   4.507482   2.426978
    37  O    4.509409   2.881974   5.064492   4.937126   2.360339
    38  H    6.047162   3.970678   5.458329   4.909879   2.476835
    39  H    6.525915   4.784720   6.871974   6.655598   2.085039
    40  Cu   2.517467   2.045967   4.038239   4.307169   4.424362
    41  Cl   3.411459   4.324262   6.211704   6.564494   5.290779
    42  O    2.668301   2.975778   4.435350   4.589169   4.903380
    43  O    4.116744   3.005674   4.662737   4.928968   4.924449
    44  H    4.600491   3.894537   5.594428   5.878928   5.184553
    45  H    4.868656   3.140048   4.710384   4.827987   4.656076
    46  H    3.501027   3.091222   4.482108   4.442345   4.512554
    47  H    3.053629   3.875791   5.360924   5.540535   5.213998
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.523811   0.000000
    23  H    2.176311   1.085407   0.000000
    24  H    2.136156   1.083879   1.749320   0.000000
    25  H    2.179414   1.085908   1.770456   1.743287   0.000000
    26  C    1.524165   2.518961   3.473878   2.747377   2.774390
    27  H    1.088207   2.117464   2.474331   2.414325   3.043309
    28  H    2.137137   2.735526   3.732996   2.517352   3.076891
    29  H    2.191380   3.482459   4.335222   3.740020   3.794394
    30  H    2.174348   2.785305   3.790333   3.118669   2.600016
    31  N    2.492064   3.837520   4.079685   4.603026   4.284873
    32  H    2.580786   3.983606   4.195995   4.573583   4.639378
    33  H    3.371459   4.575245   4.641390   5.420361   4.981139
    34  C    2.562316   3.166912   3.496919   4.162414   2.967474
    35  H    2.162403   2.707185   2.472021   3.671194   3.162417
    36  O    3.220736   3.210076   3.368669   4.235630   2.696708
    37  O    3.321963   4.154840   4.626324   5.054494   3.903903
    38  H    3.138132   2.807279   2.697335   3.849278   2.394320
    39  H    2.864203   4.278086   4.721153   4.987128   4.576411
    40  Cu   5.303763   5.950619   6.451960   6.810780   5.438342
    41  Cl   5.653277   6.443768   7.231994   7.035590   5.968566
    42  O    5.401717   5.447082   5.954102   6.215801   4.589008
    43  O    6.051137   7.088827   7.493083   7.965744   6.887241
    44  H    6.161471   7.317600   7.811269   8.113054   7.174869
    45  H    5.918701   6.999892   7.291986   7.913051   6.911526
    46  H    4.994449   4.841756   5.244194   5.645727   3.944834
    47  H    5.455663   5.452394   6.090649   6.086340   4.546381
                   26         27         28         29         30
    26  C    0.000000
    27  H    2.139205   0.000000
    28  H    1.083885   2.444560   0.000000
    29  H    1.085053   2.514588   1.742974   0.000000
    30  H    1.085696   3.055982   1.751204   1.758349   0.000000
    31  N    3.053521   2.598076   3.981030   2.746028   3.548326
    32  H    3.162094   2.260788   3.892373   2.767563   3.911514
    33  H    4.043670   3.442000   4.988121   3.730060   4.451102
    34  C    3.048398   3.435343   4.066680   3.342322   2.806850
    35  H    3.487026   2.431122   4.282799   3.822062   3.848803
    36  O    3.836403   4.158402   4.717959   4.377301   3.415816
    37  O    3.327422   4.153721   4.392592   3.314606   2.942423
    38  H    4.059770   3.969425   4.830985   4.719749   3.803220
    39  H    2.902802   3.131453   3.877762   2.342780   3.250611
    40  Cu   5.031414   6.195730   6.013031   4.956500   4.348649
    41  Cl   4.765184   6.493062   5.525377   4.487838   4.009197
    42  O    5.188792   6.463899   5.972391   5.564992   4.252539
    43  O    5.857389   6.654748   6.889565   5.393985   5.533180
    44  H    5.782691   6.700752   6.758902   5.173896   5.512570
    45  H    5.927840   6.415588   6.982379   5.451909   5.750304
    46  H    5.008390   6.057914   5.771371   5.527896   4.138360
    47  H    5.025478   6.532520   5.685872   5.439848   3.997584
                   31         32         33         34         35
    31  N    0.000000
    32  H    1.014574   0.000000
    33  H    1.014811   1.632193   0.000000
    34  C    2.409177   3.300482   2.753315   0.000000
    35  H    2.081904   2.498052   2.301979   2.137331   0.000000
    36  O    3.600970   4.435442   3.840345   1.300836   2.633136
    37  O    2.616466   3.571942   2.894320   1.206404   3.143454
    38  H    3.827774   4.532875   4.057028   1.909495   2.338282
    39  H    1.016738   1.648822   1.633176   2.507403   2.925143
    40  Cu   4.565791   5.524552   4.642834   3.070080   5.105328
    41  Cl   5.247265   5.988367   5.636868   4.261735   6.242114
    42  O    5.671373   6.582646   5.945686   3.447643   5.462674
    43  O    4.354341   5.204565   4.097166   4.055667   5.538320
    44  H    4.444423   5.181870   4.298683   4.471344   5.906354
    45  H    3.950272   4.771725   3.502210   3.980350   5.140116
    46  H    5.480865   6.370172   5.756627   3.111510   4.937711
    47  H    6.001821   6.843837   6.410141   3.868182   5.872392
                   36         37         38         39         40
    36  O    0.000000
    37  O    2.183748   0.000000
    38  H    0.958818   3.001914   0.000000
    39  H    3.804357   2.255208   4.244342   0.000000
    40  Cu   3.403327   2.082268   4.354299   4.016694   0.000000
    41  Cl   4.847926   3.207743   5.764973   4.400935   2.279892
    42  O    2.980947   3.145631   3.790897   5.345715   2.331908
    43  O    4.833977   2.983839   5.665238   3.714296   2.316192
    44  H    5.390735   3.340823   6.224392   3.654937   2.830109
    45  H    4.813916   3.081058   5.544439   3.461705   2.932773
    46  H    2.337228   3.157261   3.021009   5.322017   2.893322
    47  H    3.490933   3.557723   4.252290   5.607302   2.862737
                   41         42         43         44         45
    41  Cl   0.000000
    42  O    3.393156   0.000000
    43  O    3.339659   4.634894   0.000000
    44  H    3.152660   5.135831   0.954409   0.000000
    45  H    4.149706   5.147732   0.954048   1.527979   0.000000
    46  H    4.135679   0.954764   5.086431   5.645700   5.454149
    47  H    3.238664   0.954275   5.156162   5.517234   5.740363
                   46         47
    46  H    0.000000
    47  H    1.527108   0.000000
 Stoichiometry    C10H27ClCuN2O6(2+,2)
 Framework group  C1[X(C10H27ClCuN2O6)]
 Deg. of freedom   135
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.67D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.661003   -1.455425    1.171730
      2          6           0       -4.043466   -0.154339    0.671946
      3          1           0       -3.917744   -2.169033    1.507594
      4          1           0       -5.263641   -1.929526    0.402182
      5          1           0       -5.308363   -1.236651    2.014152
      6          6           0       -5.144133    0.869505    0.402324
      7          1           0       -5.839286    0.496004   -0.344894
      8          1           0       -4.768221    1.827731    0.057907
      9          1           0       -5.699321    1.053859    1.315730
     10          6           0       -3.178015   -0.330101   -0.599514
     11          1           0       -3.381445    0.231023    1.443268
     12          6           0       -2.203756   -1.476802   -0.489441
     13          7           0       -2.365445    0.873666   -0.846330
     14          1           0       -3.830022   -0.538336   -1.441415
     15          1           0       -2.780089    1.683393   -0.415402
     16          1           0       -2.312363    1.071078   -1.834172
     17          8           0       -1.030188   -1.308716   -0.216058
     18          8           0       -2.702820   -2.652394   -0.718241
     19          1           0       -2.030107   -3.331667   -0.617528
     20          6           0        3.504976   -1.052340    0.886072
     21          6           0        4.755487   -0.338199    0.323747
     22          6           0        5.243223   -0.997751   -0.960428
     23          1           0        5.394265   -2.065377   -0.836058
     24          1           0        6.197337   -0.563680   -1.236186
     25          1           0        4.565987   -0.826421   -1.791809
     26          6           0        4.564112    1.162943    0.142013
     27          1           0        5.519609   -0.505227    1.080327
     28          1           0        5.508448    1.603435   -0.156320
     29          1           0        4.253126    1.666944    1.051195
     30          1           0        3.837892    1.384765   -0.633960
     31          7           0        3.207313   -0.564048    2.263472
     32          1           0        4.059133   -0.464691    2.805590
     33          1           0        2.603734   -1.202714    2.771053
     34          6           0        2.252617   -0.823022    0.066742
     35          1           0        3.700604   -2.113964    0.963954
     36          8           0        2.075800   -1.515902   -1.019916
     37          8           0        1.453250    0.012901    0.409750
     38          1           0        2.720090   -2.212725   -1.156518
     39          1           0        2.733996    0.335433    2.237762
     40         29           0       -0.427606    0.646497   -0.220152
     41         17           0        0.128147    2.857328   -0.255795
     42          8           0        0.156851    0.265182   -2.445192
     43          8           0       -0.958419    0.682688    2.034105
     44          1           0       -0.722252    1.502917    2.461126
     45          1           0       -0.688002   -0.015867    2.624954
     46          1           0        0.725045   -0.481370   -2.622364
     47          1           0        0.554561    1.013473   -2.883972
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4639991      0.1509220      0.1393991
 Leave Link  202 at Thu Apr 15 08:44:59 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   699 symmetry adapted cartesian basis functions of A   symmetry.
 There are   673 symmetry adapted basis functions of A   symmetry.
   673 basis functions,  1038 primitive gaussians,   699 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2624.4326048835 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   47 NActive=   47 NUniq=   47 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   47.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      47
 GePol: Total number of spheres                      =      47
 GePol: Number of exposed spheres                    =      47 (100.00%)
 GePol: Number of points                             =    3175
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.14D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     220
 GePol: Fraction of low-weight points (<1% of avg)   =       6.93%
 GePol: Cavity surface area                          =    421.310 Ang**2
 GePol: Cavity volume                                =    461.892 Ang**3
 Leave Link  301 at Thu Apr 15 08:44:59 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   673 RedAO= T EigKep=  1.57D-06  NBF=   673
 NBsUse=   673 1.00D-06 EigRej= -1.00D+00 NBFU=   673
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   671   671   674   674   674 MxSgAt=    47 MxSgA2=    47.
 Leave Link  302 at Thu Apr 15 08:45:03 2021, MaxMem=  4294967296 cpu:        57.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Apr 15 08:45:04 2021, MaxMem=  4294967296 cpu:         4.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-27045.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999644   -0.026178    0.000128   -0.005104 Ang=  -3.06 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3059.11929525458    
 Leave Link  401 at Thu Apr 15 08:45:11 2021, MaxMem=  4294967296 cpu:       111.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1500776 IEndB=     1500776 NGot=  4294967296 MDV=  4293972461
 LenX=  4293972461 LenY=  4293483161
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    30241875.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   3172.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.11D-15 for   3161   3050.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for    186.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.12D-10 for   2380   2373.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.01D-14 for    189.
 Iteration    2 A*A^-1 deviation from orthogonality  is 1.06D-14 for   2368    789.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    188.
 Iteration    2 A^-1*A deviation from orthogonality  is 9.09D-16 for   3165    670.
 E= -3058.34387051116    
 DIIS: error= 3.35D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3058.34387051116     IErMin= 1 ErrMin= 3.35D-03
 ErrMax= 3.35D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-01 BMatP= 1.11D-01
 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.35D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.453 Goal=   None    Shift=    0.000
 Gap=     0.452 Goal=   None    Shift=    0.000
 GapD=    0.452 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.46D-03 MaxDP=1.81D-01              OVMax= 3.41D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.45D-03    CP:  9.95D-01
 E= -3058.38340538425     Delta-E=       -0.039534873093 Rises=F Damp=F
 DIIS: error= 7.49D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3058.38340538425     IErMin= 2 ErrMin= 7.49D-04
 ErrMax= 7.49D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-03 BMatP= 1.11D-01
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.49D-03
 Coeff-Com: -0.104D+00 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.103D+00 0.110D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.90D-04 MaxDP=1.65D-01 DE=-3.95D-02 OVMax= 7.46D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.69D-04    CP:  9.94D-01  1.06D+00
 E= -3058.38463889606     Delta-E=       -0.001233511815 Rises=F Damp=F
 DIIS: error= 4.48D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3058.38463889606     IErMin= 3 ErrMin= 4.48D-04
 ErrMax= 4.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-03 BMatP= 3.40D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.48D-03
 Coeff-Com: -0.655D-01 0.510D+00 0.555D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.652D-01 0.508D+00 0.557D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.65D-04 MaxDP=5.58D-02 DE=-1.23D-03 OVMax= 2.91D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.04D-05    CP:  9.97D-01  1.06D+00  9.53D-01
 E= -3058.38495308634     Delta-E=       -0.000314190273 Rises=F Damp=F
 DIIS: error= 1.93D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3058.38495308634     IErMin= 4 ErrMin= 1.93D-04
 ErrMax= 1.93D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-04 BMatP= 1.81D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03
 Coeff-Com: -0.393D-02-0.156D-01 0.182D+00 0.837D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.392D-02-0.155D-01 0.182D+00 0.837D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.15D-05 MaxDP=1.42D-02 DE=-3.14D-04 OVMax= 1.98D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.14D-05    CP:  9.97D-01  1.06D+00  1.01D+00  9.92D-01
 E= -3058.38499152700     Delta-E=       -0.000038440661 Rises=F Damp=F
 DIIS: error= 1.52D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3058.38499152700     IErMin= 5 ErrMin= 1.52D-04
 ErrMax= 1.52D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-05 BMatP= 1.36D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03
 Coeff-Com:  0.389D-02-0.560D-01 0.453D-01 0.440D+00 0.567D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.388D-02-0.559D-01 0.453D-01 0.439D+00 0.568D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.15D-05 MaxDP=2.48D-03 DE=-3.84D-05 OVMax= 1.31D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.60D-06    CP:  9.97D-01  1.06D+00  1.02D+00  1.01D+00  9.95D-01
 E= -3058.38500451463     Delta-E=       -0.000012987629 Rises=F Damp=F
 DIIS: error= 1.51D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3058.38500451463     IErMin= 6 ErrMin= 1.51D-04
 ErrMax= 1.51D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-06 BMatP= 3.91D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03
 Coeff-Com:  0.172D-02-0.144D-01-0.169D-01-0.896D-02 0.161D+00 0.877D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.171D-02-0.144D-01-0.169D-01-0.894D-02 0.161D+00 0.878D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.15D-06 MaxDP=9.31D-04 DE=-1.30D-05 OVMax= 1.80D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.01D-06    CP:  9.97D-01  1.06D+00  1.02D+00  1.02D+00  1.05D+00
                    CP:  1.20D+00
 E= -3058.38501572701     Delta-E=       -0.000011212389 Rises=F Damp=F
 DIIS: error= 1.39D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3058.38501572701     IErMin= 7 ErrMin= 1.39D-04
 ErrMax= 1.39D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-06 BMatP= 8.90D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03
 Coeff-Com: -0.800D-03 0.162D-01-0.245D-01-0.176D+00-0.162D+00 0.362D+00
 Coeff-Com:  0.984D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.799D-03 0.162D-01-0.245D-01-0.175D+00-0.161D+00 0.362D+00
 Coeff:      0.984D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.71D-06 MaxDP=8.70D-04 DE=-1.12D-05 OVMax= 2.36D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.11D-06    CP:  9.97D-01  1.06D+00  1.02D+00  1.02D+00  1.15D+00
                    CP:  1.34D+00  1.48D+00
 E= -3058.38502859533     Delta-E=       -0.000012868312 Rises=F Damp=F
 DIIS: error= 1.22D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3058.38502859533     IErMin= 8 ErrMin= 1.22D-04
 ErrMax= 1.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-06 BMatP= 6.73D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03
 Coeff-Com: -0.244D-02 0.267D-01 0.453D-02-0.928D-01-0.268D+00-0.773D+00
 Coeff-Com:  0.579D+00 0.153D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.243D-02 0.266D-01 0.452D-02-0.927D-01-0.268D+00-0.772D+00
 Coeff:      0.578D+00 0.153D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.13D-05 MaxDP=1.83D-03 DE=-1.29D-05 OVMax= 4.85D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.09D-06    CP:  9.97D-01  1.06D+00  1.02D+00  1.02D+00  1.25D+00
                    CP:  1.67D+00  2.39D+00  2.42D+00
 E= -3058.38505012505     Delta-E=       -0.000021529725 Rises=F Damp=F
 DIIS: error= 9.01D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3058.38505012505     IErMin= 9 ErrMin= 9.01D-05
 ErrMax= 9.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-06 BMatP= 5.21D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.546D-03-0.340D-02 0.308D-01 0.150D+00 0.383D-01-0.878D+00
 Coeff-Com: -0.848D+00 0.798D+00 0.171D+01
 Coeff:     -0.546D-03-0.340D-02 0.308D-01 0.150D+00 0.383D-01-0.878D+00
 Coeff:     -0.848D+00 0.798D+00 0.171D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.81D-05 MaxDP=2.97D-03 DE=-2.15D-05 OVMax= 8.10D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.15D-05    CP:  9.97D-01  1.06D+00  1.02D+00  1.02D+00  1.34D+00
                    CP:  1.89D+00  3.00D+00  3.00D+00  2.42D+00
 E= -3058.38507135263     Delta-E=       -0.000021227579 Rises=F Damp=F
 DIIS: error= 3.40D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3058.38507135263     IErMin=10 ErrMin= 3.40D-05
 ErrMax= 3.40D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-07 BMatP= 2.96D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-02-0.160D-01 0.127D-01 0.123D+00 0.152D+00-0.715D-01
 Coeff-Com: -0.745D+00-0.324D+00 0.880D+00 0.989D+00
 Coeff:      0.101D-02-0.160D-01 0.127D-01 0.123D+00 0.152D+00-0.715D-01
 Coeff:     -0.745D+00-0.324D+00 0.880D+00 0.989D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.04D-05 MaxDP=1.66D-03 DE=-2.12D-05 OVMax= 4.63D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.87D-06    CP:  9.97D-01  1.06D+00  1.02D+00  1.02D+00  1.38D+00
                    CP:  2.03D+00  3.00D+00  3.00D+00  3.00D+00  1.74D+00
 E= -3058.38507546223     Delta-E=       -0.000004109601 Rises=F Damp=F
 DIIS: error= 7.95D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3058.38507546223     IErMin=11 ErrMin= 7.95D-06
 ErrMax= 7.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-08 BMatP= 8.56D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.244D-03-0.286D-02-0.372D-03 0.907D-02 0.299D-01 0.552D-01
 Coeff-Com: -0.338D-01-0.165D+00 0.157D-01 0.179D+00 0.913D+00
 Coeff:      0.244D-03-0.286D-02-0.372D-03 0.907D-02 0.299D-01 0.552D-01
 Coeff:     -0.338D-01-0.165D+00 0.157D-01 0.179D+00 0.913D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.71D-06 MaxDP=2.96D-04 DE=-4.11D-06 OVMax= 5.90D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.03D-06    CP:  9.97D-01  1.06D+00  1.02D+00  1.02D+00  1.40D+00
                    CP:  2.03D+00  3.00D+00  3.00D+00  3.00D+00  1.83D+00
                    CP:  1.24D+00
 E= -3058.38507560702     Delta-E=       -0.000000144785 Rises=F Damp=F
 DIIS: error= 7.15D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3058.38507560702     IErMin=12 ErrMin= 7.15D-06
 ErrMax= 7.15D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-08 BMatP= 9.19D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.140D-03 0.250D-02-0.227D-02-0.224D-01-0.185D-01 0.852D-02
 Coeff-Com:  0.172D+00-0.547D-02-0.155D+00-0.171D+00 0.229D+00 0.963D+00
 Coeff:     -0.140D-03 0.250D-02-0.227D-02-0.224D-01-0.185D-01 0.852D-02
 Coeff:      0.172D+00-0.547D-02-0.155D+00-0.171D+00 0.229D+00 0.963D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.08D-06 MaxDP=2.48D-04 DE=-1.45D-07 OVMax= 2.60D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.01D-07    CP:  9.97D-01  1.06D+00  1.02D+00  1.02D+00  1.40D+00
                    CP:  2.03D+00  3.00D+00  3.00D+00  3.00D+00  1.85D+00
                    CP:  1.43D+00  1.24D+00
 E= -3058.38507566265     Delta-E=       -0.000000055628 Rises=F Damp=F
 DIIS: error= 6.62D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3058.38507566265     IErMin=13 ErrMin= 6.62D-06
 ErrMax= 6.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-08 BMatP= 4.24D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.266D-04 0.271D-03 0.309D-03-0.479D-03-0.225D-02-0.115D-01
 Coeff-Com:  0.297D-02 0.130D-01 0.837D-02-0.145D-01-0.136D+00 0.666D-01
 Coeff-Com:  0.107D+01
 Coeff:     -0.266D-04 0.271D-03 0.309D-03-0.479D-03-0.225D-02-0.115D-01
 Coeff:      0.297D-02 0.130D-01 0.837D-02-0.145D-01-0.136D+00 0.666D-01
 Coeff:      0.107D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.14D-07 MaxDP=1.41D-04 DE=-5.56D-08 OVMax= 1.21D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.23D-07    CP:  9.97D-01  1.06D+00  1.02D+00  1.02D+00  1.40D+00
                    CP:  2.03D+00  3.00D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.49D+00  1.36D+00  1.29D+00
 E= -3058.38507569554     Delta-E=       -0.000000032896 Rises=F Damp=F
 DIIS: error= 5.98D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3058.38507569554     IErMin=14 ErrMin= 5.98D-06
 ErrMax= 5.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-08 BMatP= 1.78D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.388D-04-0.670D-03 0.532D-03 0.599D-02 0.365D-02 0.191D-03
 Coeff-Com: -0.502D-01 0.945D-02 0.376D-01 0.451D-01-0.767D-01-0.339D+00
 Coeff-Com: -0.344D-01 0.140D+01
 Coeff:      0.388D-04-0.670D-03 0.532D-03 0.599D-02 0.365D-02 0.191D-03
 Coeff:     -0.502D-01 0.945D-02 0.376D-01 0.451D-01-0.767D-01-0.339D+00
 Coeff:     -0.344D-01 0.140D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.02D-07 MaxDP=5.60D-05 DE=-3.29D-08 OVMax= 1.29D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.87D-07    CP:  9.97D-01  1.06D+00  1.02D+00  1.02D+00  1.40D+00
                    CP:  2.03D+00  3.00D+00  3.00D+00  3.00D+00  1.87D+00
                    CP:  1.52D+00  1.46D+00  1.53D+00  1.42D+00
 E= -3058.38507573332     Delta-E=       -0.000000037777 Rises=F Damp=F
 DIIS: error= 5.00D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3058.38507573332     IErMin=15 ErrMin= 5.00D-06
 ErrMax= 5.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-09 BMatP= 1.33D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.231D-04-0.246D-03-0.389D-03 0.886D-03 0.130D-02 0.113D-01
 Coeff-Com: -0.522D-02-0.449D-02-0.744D-02 0.768D-02 0.105D+00-0.202D+00
 Coeff-Com: -0.140D+01 0.631D+00 0.187D+01
 Coeff:      0.231D-04-0.246D-03-0.389D-03 0.886D-03 0.130D-02 0.113D-01
 Coeff:     -0.522D-02-0.449D-02-0.744D-02 0.768D-02 0.105D+00-0.202D+00
 Coeff:     -0.140D+01 0.631D+00 0.187D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.88D-07 MaxDP=9.36D-05 DE=-3.78D-08 OVMax= 2.84D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.29D-07    CP:  9.97D-01  1.06D+00  1.02D+00  1.02D+00  1.40D+00
                    CP:  2.02D+00  3.00D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.57D+00  1.69D+00  1.94D+00  2.72D+00  2.53D+00
 E= -3058.38507579060     Delta-E=       -0.000000057285 Rises=F Damp=F
 DIIS: error= 2.81D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3058.38507579060     IErMin=16 ErrMin= 2.81D-06
 ErrMax= 2.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-09 BMatP= 9.66D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.239D-04 0.437D-03-0.352D-03-0.373D-02-0.242D-02-0.823D-03
 Coeff-Com:  0.326D-01-0.427D-02-0.254D-01-0.337D-01 0.664D-01 0.268D+00
 Coeff-Com: -0.525D-01-0.105D+01 0.141D+00 0.167D+01
 Coeff:     -0.239D-04 0.437D-03-0.352D-03-0.373D-02-0.242D-02-0.823D-03
 Coeff:      0.326D-01-0.427D-02-0.254D-01-0.337D-01 0.664D-01 0.268D+00
 Coeff:     -0.525D-01-0.105D+01 0.141D+00 0.167D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.40D-07 MaxDP=7.62D-05 DE=-5.73D-08 OVMax= 2.52D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.18D-07    CP:  9.97D-01  1.06D+00  1.02D+00  1.02D+00  1.40D+00
                    CP:  2.02D+00  3.00D+00  3.00D+00  3.00D+00  1.87D+00
                    CP:  1.58D+00  1.77D+00  2.07D+00  3.00D+00  3.00D+00
                    CP:  2.15D+00
 E= -3058.38507581452     Delta-E=       -0.000000023913 Rises=F Damp=F
 DIIS: error= 8.73D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3058.38507581452     IErMin=17 ErrMin= 8.73D-07
 ErrMax= 8.73D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 3.46D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.147D-04 0.226D-03-0.850D-04-0.162D-02-0.219D-02-0.110D-03
 Coeff-Com:  0.825D-02 0.579D-02-0.126D-01-0.134D-01 0.697D-02 0.168D+00
 Coeff-Com:  0.326D+00-0.535D+00-0.413D+00 0.519D+00 0.944D+00
 Coeff:     -0.147D-04 0.226D-03-0.850D-04-0.162D-02-0.219D-02-0.110D-03
 Coeff:      0.825D-02 0.579D-02-0.126D-01-0.134D-01 0.697D-02 0.168D+00
 Coeff:      0.326D+00-0.535D+00-0.413D+00 0.519D+00 0.944D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.43D-07 MaxDP=6.16D-05 DE=-2.39D-08 OVMax= 6.72D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.03D-07    CP:  9.97D-01  1.06D+00  1.02D+00  1.02D+00  1.40D+00
                    CP:  2.03D+00  3.00D+00  3.00D+00  3.00D+00  1.87D+00
                    CP:  1.57D+00  1.77D+00  2.01D+00  3.00D+00  3.00D+00
                    CP:  2.68D+00  1.37D+00
 E= -3058.38507581656     Delta-E=       -0.000000002047 Rises=F Damp=F
 DIIS: error= 2.60D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3058.38507581656     IErMin=18 ErrMin= 2.60D-07
 ErrMax= 2.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-10 BMatP= 1.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-05-0.372D-04 0.568D-04 0.480D-03-0.475D-03 0.954D-03
 Coeff-Com: -0.800D-02 0.581D-02 0.117D-02 0.445D-02-0.165D-01-0.159D-03
 Coeff-Com:  0.148D+00 0.610D-01-0.205D+00-0.246D+00 0.382D+00 0.871D+00
 Coeff:      0.123D-05-0.372D-04 0.568D-04 0.480D-03-0.475D-03 0.954D-03
 Coeff:     -0.800D-02 0.581D-02 0.117D-02 0.445D-02-0.165D-01-0.159D-03
 Coeff:      0.148D+00 0.610D-01-0.205D+00-0.246D+00 0.382D+00 0.871D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.14D-07 MaxDP=3.66D-05 DE=-2.05D-09 OVMax= 2.24D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.24D-08    CP:  9.97D-01  1.06D+00  1.02D+00  1.02D+00  1.40D+00
                    CP:  2.03D+00  3.00D+00  3.00D+00  3.00D+00  1.87D+00
                    CP:  1.56D+00  1.78D+00  1.96D+00  3.00D+00  3.00D+00
                    CP:  2.92D+00  1.49D+00  1.38D+00
 E= -3058.38507581692     Delta-E=       -0.000000000359 Rises=F Damp=F
 DIIS: error= 2.21D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3058.38507581692     IErMin=19 ErrMin= 2.21D-07
 ErrMax= 2.21D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-11 BMatP= 2.64D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.227D-05-0.438D-04 0.395D-04 0.432D-03 0.213D-03-0.468D-04
 Coeff-Com: -0.363D-02 0.102D-02 0.290D-02 0.297D-02-0.978D-02-0.305D-01
 Coeff-Com: -0.520D-02 0.114D+00 0.782D-02-0.173D+00-0.445D-01 0.306D+00
 Coeff-Com:  0.831D+00
 Coeff:      0.227D-05-0.438D-04 0.395D-04 0.432D-03 0.213D-03-0.468D-04
 Coeff:     -0.363D-02 0.102D-02 0.290D-02 0.297D-02-0.978D-02-0.305D-01
 Coeff:     -0.520D-02 0.114D+00 0.782D-02-0.173D+00-0.445D-01 0.306D+00
 Coeff:      0.831D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.80D-08 MaxDP=9.52D-06 DE=-3.59D-10 OVMax= 5.81D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.18D-08    CP:  9.97D-01  1.06D+00  1.02D+00  1.02D+00  1.40D+00
                    CP:  2.03D+00  3.00D+00  3.00D+00  3.00D+00  1.87D+00
                    CP:  1.56D+00  1.78D+00  1.95D+00  3.00D+00  3.00D+00
                    CP:  2.97D+00  1.52D+00  1.44D+00  1.28D+00
 E= -3058.38507581690     Delta-E=        0.000000000024 Rises=F Damp=F
 DIIS: error= 1.99D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3058.38507581692     IErMin=20 ErrMin= 1.99D-07
 ErrMax= 1.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-11 BMatP= 5.84D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-06-0.226D-05 0.370D-05 0.216D-04 0.188D-03-0.443D-03
 Coeff-Com:  0.853D-03-0.108D-02 0.101D-02-0.261D-03-0.132D-02-0.120D-01
 Coeff-Com: -0.321D-01 0.298D-01 0.468D-01-0.104D-01-0.992D-01-0.817D-01
 Coeff-Com:  0.342D+00 0.818D+00
 Coeff:      0.110D-06-0.226D-05 0.370D-05 0.216D-04 0.188D-03-0.443D-03
 Coeff:      0.853D-03-0.108D-02 0.101D-02-0.261D-03-0.132D-02-0.120D-01
 Coeff:     -0.321D-01 0.298D-01 0.468D-01-0.104D-01-0.992D-01-0.817D-01
 Coeff:      0.342D+00 0.818D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.90D-08 MaxDP=4.82D-06 DE= 2.36D-11 OVMax= 2.68D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3058.38507581688     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 1.87D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3058.38507581692     IErMin=20 ErrMin= 1.87D-07
 ErrMax= 1.87D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-11 BMatP= 3.03D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.613D-05-0.993D-05-0.113D-03-0.413D-04 0.122D-03 0.799D-03
 Coeff-Com: -0.419D-03-0.909D-03-0.456D-03 0.419D-02 0.154D-01 0.143D-01
 Coeff-Com: -0.558D-01-0.230D-01 0.779D-01 0.570D-01-0.128D+00-0.478D+00
 Coeff-Com: -0.159D+00 0.168D+01
 Coeff:      0.613D-05-0.993D-05-0.113D-03-0.413D-04 0.122D-03 0.799D-03
 Coeff:     -0.419D-03-0.909D-03-0.456D-03 0.419D-02 0.154D-01 0.143D-01
 Coeff:     -0.558D-01-0.230D-01 0.779D-01 0.570D-01-0.128D+00-0.478D+00
 Coeff:     -0.159D+00 0.168D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.09D-07 MaxDP=3.44D-05 DE= 2.55D-11 OVMax= 4.89D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.62D-08    CP:  1.00D+00
 E= -3058.38507581700     Delta-E=       -0.000000000123 Rises=F Damp=F
 DIIS: error= 1.61D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38507581700     IErMin=20 ErrMin= 1.61D-07
 ErrMax= 1.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 1.80D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-05-0.151D-05-0.138D-03 0.321D-03-0.615D-03 0.809D-03
 Coeff-Com: -0.731D-03 0.226D-04 0.494D-03 0.100D-01 0.234D-01-0.247D-01
 Coeff-Com: -0.319D-01 0.127D-01 0.622D-01 0.291D-01-0.219D+00-0.476D+00
 Coeff-Com:  0.891D-01 0.152D+01
 Coeff:     -0.128D-05-0.151D-05-0.138D-03 0.321D-03-0.615D-03 0.809D-03
 Coeff:     -0.731D-03 0.226D-04 0.494D-03 0.100D-01 0.234D-01-0.247D-01
 Coeff:     -0.319D-01 0.127D-01 0.622D-01 0.291D-01-0.219D+00-0.476D+00
 Coeff:      0.891D-01 0.152D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.64D-08 MaxDP=4.56D-06 DE=-1.23D-10 OVMax= 5.73D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.01D-08    CP:  1.00D+00  1.26D+00
 E= -3058.38507581704     Delta-E=       -0.000000000040 Rises=F Damp=F
 DIIS: error= 1.30D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38507581704     IErMin=20 ErrMin= 1.30D-07
 ErrMax= 1.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-12 BMatP= 1.28D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.387D-04-0.774D-04 0.370D-04-0.618D-03 0.768D-03 0.246D-03
 Coeff-Com: -0.571D-04-0.388D-02-0.663D-02 0.153D-03 0.301D-01 0.520D-02
 Coeff-Com: -0.529D-01-0.206D-01 0.110D+00 0.320D+00-0.521D-01-0.140D+01
 Coeff-Com:  0.559D+00 0.152D+01
 Coeff:      0.387D-04-0.774D-04 0.370D-04-0.618D-03 0.768D-03 0.246D-03
 Coeff:     -0.571D-04-0.388D-02-0.663D-02 0.153D-03 0.301D-01 0.520D-02
 Coeff:     -0.529D-01-0.206D-01 0.110D+00 0.320D+00-0.521D-01-0.140D+01
 Coeff:      0.559D+00 0.152D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.03D-08 MaxDP=1.82D-05 DE=-4.00D-11 OVMax= 7.61D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.25D-08    CP:  1.00D+00  1.10D+00  2.69D+00
 E= -3058.38507581712     Delta-E=       -0.000000000078 Rises=F Damp=F
 DIIS: error= 9.17D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38507581712     IErMin=20 ErrMin= 9.17D-08
 ErrMax= 9.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-12 BMatP= 9.14D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.138D-03-0.355D-03 0.633D-03-0.821D-03 0.806D-03-0.961D-04
 Coeff-Com: -0.814D-03-0.842D-02-0.208D-01 0.207D-01 0.286D-01-0.953D-02
 Coeff-Com: -0.547D-01-0.258D-01 0.215D+00 0.423D+00-0.184D+00-0.134D+01
 Coeff-Com:  0.976D-01 0.186D+01
 Coeff:      0.138D-03-0.355D-03 0.633D-03-0.821D-03 0.806D-03-0.961D-04
 Coeff:     -0.814D-03-0.842D-02-0.208D-01 0.207D-01 0.286D-01-0.953D-02
 Coeff:     -0.547D-01-0.258D-01 0.215D+00 0.423D+00-0.184D+00-0.134D+01
 Coeff:      0.976D-01 0.186D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.42D-08 MaxDP=1.07D-05 DE=-7.82D-11 OVMax= 9.49D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.10D-08    CP:  1.00D+00  1.15D+00  3.00D+00  1.87D+00
 E= -3058.38507581717     Delta-E=       -0.000000000050 Rises=F Damp=F
 DIIS: error= 5.41D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38507581717     IErMin=20 ErrMin= 5.41D-08
 ErrMax= 5.41D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-12 BMatP= 5.14D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-04 0.501D-04-0.151D-03-0.101D-03 0.191D-03 0.176D-02
 Coeff-Com:  0.221D-02-0.138D-02-0.100D-01-0.211D-02 0.190D-01 0.125D-01
 Coeff-Com: -0.446D-01-0.143D+00 0.169D-01 0.647D+00-0.234D+00-0.793D+00
 Coeff-Com:  0.353D-01 0.149D+01
 Coeff:      0.122D-04 0.501D-04-0.151D-03-0.101D-03 0.191D-03 0.176D-02
 Coeff:      0.221D-02-0.138D-02-0.100D-01-0.211D-02 0.190D-01 0.125D-01
 Coeff:     -0.446D-01-0.143D+00 0.169D-01 0.647D+00-0.234D+00-0.793D+00
 Coeff:      0.353D-01 0.149D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.60D-08 MaxDP=1.75D-05 DE=-5.00D-11 OVMax= 6.00D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.12D-08    CP:  1.00D+00  1.65D+00  3.00D+00  2.25D+00  1.40D+00
 E= -3058.38507581717     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 3.09D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38507581717     IErMin=20 ErrMin= 3.09D-08
 ErrMax= 3.09D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.44D-13 BMatP= 2.06D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.109D-03-0.465D-04-0.208D-03-0.799D-04 0.133D-02 0.341D-02
 Coeff-Com:  0.329D-03-0.120D-01-0.150D-02 0.181D-01 0.550D-02-0.375D-01
 Coeff-Com: -0.985D-01-0.188D-01 0.356D+00 0.984D-01-0.395D+00-0.382D+00
 Coeff-Com:  0.575D+00 0.887D+00
 Coeff:      0.109D-03-0.465D-04-0.208D-03-0.799D-04 0.133D-02 0.341D-02
 Coeff:      0.329D-03-0.120D-01-0.150D-02 0.181D-01 0.550D-02-0.375D-01
 Coeff:     -0.985D-01-0.188D-01 0.356D+00 0.984D-01-0.395D+00-0.382D+00
 Coeff:      0.575D+00 0.887D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.22D-08 MaxDP=2.68D-06 DE=-4.55D-12 OVMax= 2.42D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.75D-09    CP:  1.00D+00  1.74D+00  3.00D+00  2.45D+00  1.62D+00
                    CP:  1.31D+00
 E= -3058.38507581724     Delta-E=       -0.000000000069 Rises=F Damp=F
 DIIS: error= 2.48D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38507581724     IErMin=20 ErrMin= 2.48D-08
 ErrMax= 2.48D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-13 BMatP= 9.44D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-03-0.697D-04-0.146D-03-0.648D-03-0.529D-03 0.625D-04
 Coeff-Com:  0.386D-02 0.123D-02-0.781D-02-0.421D-02 0.180D-01 0.557D-01
 Coeff-Com: -0.185D-01-0.271D+00 0.164D+00 0.305D+00-0.101D+00-0.579D+00
 Coeff-Com:  0.117D+00 0.132D+01
 Coeff:      0.130D-03-0.697D-04-0.146D-03-0.648D-03-0.529D-03 0.625D-04
 Coeff:      0.386D-02 0.123D-02-0.781D-02-0.421D-02 0.180D-01 0.557D-01
 Coeff:     -0.185D-01-0.271D+00 0.164D+00 0.305D+00-0.101D+00-0.579D+00
 Coeff:      0.117D+00 0.132D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.87D-09 MaxDP=1.20D-06 DE=-6.91D-11 OVMax= 1.48D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.59D-09    CP:  1.00D+00  1.73D+00  3.00D+00  2.65D+00  1.77D+00
                    CP:  1.45D+00  1.72D+00
 E= -3058.38507581716     Delta-E=        0.000000000083 Rises=F Damp=F
 DIIS: error= 2.48D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3058.38507581724     IErMin=19 ErrMin= 2.48D-08
 ErrMax= 2.48D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-13 BMatP= 4.30D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.485D-04 0.829D-05-0.338D-03-0.141D-02-0.127D-02 0.538D-02
 Coeff-Com:  0.151D-02-0.768D-02-0.233D-02 0.152D-01 0.415D-01-0.101D-03
 Coeff-Com: -0.162D+00 0.203D-01 0.158D+00 0.775D-01-0.243D+00-0.199D+00
 Coeff-Com:  0.154D+00 0.114D+01
 Coeff:      0.485D-04 0.829D-05-0.338D-03-0.141D-02-0.127D-02 0.538D-02
 Coeff:      0.151D-02-0.768D-02-0.233D-02 0.152D-01 0.415D-01-0.101D-03
 Coeff:     -0.162D+00 0.203D-01 0.158D+00 0.775D-01-0.243D+00-0.199D+00
 Coeff:      0.154D+00 0.114D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.04D-09 MaxDP=1.32D-06 DE= 8.28D-11 OVMax= 6.36D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.45D-09    CP:  1.00D+00  1.72D+00  3.00D+00  2.69D+00  1.83D+00
                    CP:  1.46D+00  1.84D+00  1.24D+00
 E= -3058.38507581708     Delta-E=        0.000000000079 Rises=F Damp=F
 DIIS: error= 2.11D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3058.38507581724     IErMin=20 ErrMin= 2.11D-08
 ErrMax= 2.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-13 BMatP= 2.71D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.170D-04 0.342D-03-0.726D-03-0.241D-02 0.222D-02 0.196D-02
 Coeff-Com: -0.863D-03-0.200D-02-0.500D-02-0.285D-02 0.279D-01 0.822D-01
 Coeff-Com: -0.114D+00-0.137D+00 0.114D+00 0.312D+00-0.140D+00-0.950D+00
 Coeff-Com:  0.227D-01 0.179D+01
 Coeff:      0.170D-04 0.342D-03-0.726D-03-0.241D-02 0.222D-02 0.196D-02
 Coeff:     -0.863D-03-0.200D-02-0.500D-02-0.285D-02 0.279D-01 0.822D-01
 Coeff:     -0.114D+00-0.137D+00 0.114D+00 0.312D+00-0.140D+00-0.950D+00
 Coeff:      0.227D-01 0.179D+01
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.94D-09 MaxDP=9.78D-07 DE= 7.91D-11 OVMax= 1.16D-06

 Error on total polarization charges =  0.01438
 SCF Done:  E(UBHandHLYP) =  -3058.38507582     A.U. after   29 cycles
            NFock= 29  Conv=0.39D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 3.053481734988D+03 PE=-1.246160424552D+04 EE= 3.725304829832D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Apr 15 09:04:57 2021, MaxMem=  4294967296 cpu:     18855.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   673
 NBasis=   673 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    673 NOA=    97 NOB=    96 NVA=   576 NVB=   577

 **** Warning!!: The largest alpha MO coefficient is  0.15240950D+03


 **** Warning!!: The largest beta MO coefficient is  0.15099946D+03

 Leave Link  801 at Thu Apr 15 09:04:58 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    47.
 Will process     48 centers per pass.
 Leave Link 1101 at Thu Apr 15 09:05:01 2021, MaxMem=  4294967296 cpu:        56.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Apr 15 09:05:02 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    47.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966816.
 G2DrvN: will do    48 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     251
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Apr 15 09:26:51 2021, MaxMem=  4294967296 cpu:     20778.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=11111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965476 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat= 144 IRICut=     360 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  144 NMatS0=    144 NMatT0=    0 NMatD0=  144 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   144 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    141 vectors produced by pass  0 Test12= 1.11D-13 1.00D-09 XBig12= 1.58D+02 2.53D+00.
 AX will form   141 AO Fock derivatives at one time.
    141 vectors produced by pass  1 Test12= 1.11D-13 1.00D-09 XBig12= 1.01D+01 3.56D-01.
    141 vectors produced by pass  2 Test12= 1.11D-13 1.00D-09 XBig12= 2.75D-01 1.42D-01.
    141 vectors produced by pass  3 Test12= 1.11D-13 1.00D-09 XBig12= 3.94D-03 6.43D-03.
    141 vectors produced by pass  4 Test12= 1.11D-13 1.00D-09 XBig12= 4.44D-05 7.15D-04.
    141 vectors produced by pass  5 Test12= 1.11D-13 1.00D-09 XBig12= 4.30D-07 5.41D-05.
    119 vectors produced by pass  6 Test12= 1.11D-13 1.00D-09 XBig12= 3.92D-09 3.98D-06.
     39 vectors produced by pass  7 Test12= 1.11D-13 1.00D-09 XBig12= 4.44D-11 3.98D-07.
      3 vectors produced by pass  8 Test12= 1.11D-13 1.00D-09 XBig12= 4.38D-13 4.68D-08.
      3 vectors produced by pass  9 Test12= 1.11D-13 1.00D-09 XBig12= 1.38D-14 5.74D-09.
      2 vectors produced by pass 10 Test12= 1.11D-13 1.00D-09 XBig12= 1.11D-15 2.05D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension  1012 with   144 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      229.52 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Apr 15 11:55:40 2021, MaxMem=  4294967296 cpu:    142531.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     251
 Leave Link  701 at Thu Apr 15 11:56:06 2021, MaxMem=  4294967296 cpu:       411.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Apr 15 11:56:07 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Apr 15 12:09:40 2021, MaxMem=  4294967296 cpu:     12939.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 5.45334805D+00-5.26074209D+00 3.13370463D+00
 Polarizability= 2.41917427D+02 1.53990870D+00 2.37969814D+02
                -3.82138728D+00 5.57944177D+00 2.08667573D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000005218    0.000012561    0.000005166
      2        6          -0.000002559    0.000059826   -0.000008273
      3        1          -0.000005709   -0.000024880   -0.000013921
      4        1           0.000014290   -0.000050466    0.000001510
      5        1          -0.000002567    0.000021143   -0.000014115
      6        6          -0.000016114    0.000009494   -0.000018635
      7        1          -0.000011260    0.000006561   -0.000013298
      8        1           0.000023351    0.000040814   -0.000011195
      9        1           0.000000722   -0.000003049   -0.000027163
     10        6           0.000082446   -0.000005995   -0.000077887
     11        1          -0.000007625   -0.000030723   -0.000029588
     12        6           0.000018085    0.000050060    0.000129390
     13        7          -0.000012129   -0.000118442   -0.000116011
     14        1          -0.000039714    0.000001595   -0.000022937
     15        1          -0.000043312    0.000050104   -0.000027939
     16        1          -0.000043337    0.000001518    0.000049066
     17        8          -0.000153533    0.000001684   -0.000026559
     18        8          -0.000004608   -0.000025570    0.000025098
     19        1          -0.000000033    0.000034820   -0.000028517
     20        6           0.000187832    0.000071742    0.000028832
     21        6           0.000135136   -0.000055610    0.000018430
     22        6           0.000107752    0.000079195   -0.000136625
     23        1          -0.000285437   -0.000208196   -0.000123786
     24        1          -0.000001614   -0.000052813    0.000011930
     25        1          -0.000022098    0.000004456   -0.000141921
     26        6          -0.000122619    0.000058176   -0.000049457
     27        1           0.000027829    0.000224067   -0.000071402
     28        1          -0.000015601    0.000019895   -0.000034825
     29        1          -0.000034559   -0.000024197    0.000178197
     30        1          -0.000181851    0.000020039   -0.000005328
     31        7           0.000061199    0.000040594    0.000108782
     32        1          -0.000047869    0.000118216   -0.000009333
     33        1          -0.000205201   -0.000180924   -0.000270069
     34        6          -0.000134677   -0.000288271   -0.000531049
     35        1           0.000279350   -0.000315747    0.000628602
     36        8           0.000366339   -0.000209611    0.000513225
     37        8           0.000081365    0.000420095    0.000417991
     38        1           0.000032563    0.000473948   -0.000209572
     39        1           0.000016618   -0.000196400    0.000078857
     40       29          -0.000189842    0.000010122   -0.000062979
     41       17           0.000181439    0.000034969   -0.000045759
     42        8           0.000041884   -0.000151034   -0.000226112
     43        8           0.000122677   -0.000038097   -0.000024656
     44        1           0.000003038   -0.000103548   -0.000059289
     45        1          -0.000022417    0.000089504    0.000196347
     46        1          -0.000148924    0.000114050    0.000034696
     47        1          -0.000033922    0.000014322    0.000012080
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000628602 RMS     0.000146890
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Apr 15 12:09:41 2021, MaxMem=  4294967296 cpu:         9.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001152792 RMS     0.000167661
 Search for a local minimum.
 Step number   7 out of a maximum of  282
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .16766D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.30D-04 DEPred=-5.38D-04 R= 7.98D-01
 TightC=F SS=  1.41D+00  RLast= 6.67D-01 DXNew= 5.0454D-01 2.0019D+00
 Trust test= 7.98D-01 RLast= 6.67D-01 DXMaxT set to 5.05D-01
 ITU=  1  0  0  0  0  0  0
     Eigenvalues ---    0.00032   0.00060   0.00080   0.00108   0.00119
     Eigenvalues ---    0.00132   0.00142   0.00188   0.00214   0.00255
     Eigenvalues ---    0.00266   0.00278   0.00324   0.00380   0.00384
     Eigenvalues ---    0.00634   0.00745   0.00785   0.00920   0.01016
     Eigenvalues ---    0.01129   0.01325   0.01519   0.01664   0.01893
     Eigenvalues ---    0.01914   0.01980   0.02339   0.02664   0.02778
     Eigenvalues ---    0.02974   0.03079   0.03196   0.03254   0.03676
     Eigenvalues ---    0.03802   0.03914   0.04296   0.04420   0.04486
     Eigenvalues ---    0.04583   0.04615   0.04679   0.04717   0.04737
     Eigenvalues ---    0.04756   0.04773   0.04850   0.04919   0.04937
     Eigenvalues ---    0.04996   0.05011   0.05025   0.05140   0.05248
     Eigenvalues ---    0.05257   0.05349   0.05481   0.05894   0.06011
     Eigenvalues ---    0.06653   0.06812   0.07642   0.08858   0.09087
     Eigenvalues ---    0.09911   0.11111   0.12724   0.12732   0.13050
     Eigenvalues ---    0.13147   0.13232   0.13606   0.13766   0.13918
     Eigenvalues ---    0.14656   0.15127   0.15289   0.15362   0.15635
     Eigenvalues ---    0.15785   0.16013   0.16062   0.16913   0.17850
     Eigenvalues ---    0.18903   0.19220   0.19440   0.20098   0.20232
     Eigenvalues ---    0.21753   0.22488   0.24519   0.26567   0.27604
     Eigenvalues ---    0.28673   0.30226   0.30753   0.31216   0.31454
     Eigenvalues ---    0.31843   0.32255   0.33836   0.34320   0.35038
     Eigenvalues ---    0.35097   0.35206   0.35242   0.35325   0.35377
     Eigenvalues ---    0.35388   0.35459   0.35598   0.35619   0.35923
     Eigenvalues ---    0.36217   0.36333   0.36426   0.36467   0.36480
     Eigenvalues ---    0.45207   0.45676   0.46517   0.47316   0.48160
     Eigenvalues ---    0.50009   0.51578   0.54932   0.55052   0.55436
     Eigenvalues ---    0.57078   0.57252   0.57500   0.80538   0.86537
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6    5
 RFO step:  Lambda=-3.04520711D-05.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  4.35D-04 SmlDif=  1.00D-05
 RMS Error=  0.1026563497D-02 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.78668    0.18200    0.03132
 Iteration  1 RMS(Cart)=  0.04315533 RMS(Int)=  0.00055754
 Iteration  2 RMS(Cart)=  0.00100716 RMS(Int)=  0.00007103
 Iteration  3 RMS(Cart)=  0.00000055 RMS(Int)=  0.00007103
 ITry= 1 IFail=0 DXMaxC= 1.93D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88080   0.00003   0.00009   0.00000   0.00009   2.88090
    R2        2.04796   0.00001  -0.00001   0.00010   0.00009   2.04804
    R3        2.05290   0.00001   0.00004  -0.00005  -0.00001   2.05289
    R4        2.04982  -0.00001   0.00000  -0.00003  -0.00003   2.04979
    R5        2.88604   0.00005   0.00003  -0.00002   0.00001   2.88605
    R6        2.92542  -0.00008  -0.00018  -0.00004  -0.00022   2.92520
    R7        2.05426  -0.00003   0.00006   0.00000   0.00006   2.05432
    R8        2.05370   0.00001  -0.00004   0.00007   0.00003   2.05373
    R9        2.05114   0.00005  -0.00005   0.00011   0.00006   2.05120
   R10        2.04975  -0.00002  -0.00001  -0.00003  -0.00003   2.04971
   R11        2.85106  -0.00003  -0.00006  -0.00011  -0.00020   2.85085
   R12        2.78390  -0.00013   0.00009  -0.00061  -0.00053   2.78336
   R13        2.05039   0.00004   0.00010   0.00002   0.00012   2.05052
   R14        2.29915   0.00000   0.00000   0.00021   0.00019   2.29933
   R15        2.45187  -0.00001  -0.00012  -0.00011  -0.00023   2.45163
   R16        1.90224   0.00005   0.00002   0.00002   0.00004   1.90228
   R17        1.90630  -0.00005  -0.00016   0.00012  -0.00004   1.90626
   R18        3.87229   0.00009  -0.00086   0.00229   0.00146   3.87375
   R19        3.86632   0.00004  -0.00239  -0.00164  -0.00402   3.86230
   R20        1.81659  -0.00003   0.00003  -0.00003   0.00000   1.81659
   R21        2.92144  -0.00017   0.00100  -0.00102  -0.00001   2.92143
   R22        2.81833  -0.00013  -0.00028   0.00006  -0.00022   2.81811
   R23        2.86110   0.00009  -0.00047   0.00169   0.00122   2.86232
   R24        2.04526   0.00036   0.00078   0.00037   0.00116   2.04641
   R25        2.87959   0.00036   0.00059   0.00090   0.00149   2.88108
   R26        2.88025   0.00010   0.00092  -0.00056   0.00036   2.88061
   R27        2.05641  -0.00008   0.00014  -0.00045  -0.00031   2.05610
   R28        2.05112   0.00016   0.00031   0.00033   0.00064   2.05176
   R29        2.04823  -0.00003  -0.00008  -0.00013  -0.00021   2.04802
   R30        2.05207   0.00013  -0.00045   0.00076   0.00031   2.05238
   R31        2.04825   0.00000   0.00000  -0.00001  -0.00001   2.04824
   R32        2.05045   0.00015   0.00004   0.00040   0.00044   2.05090
   R33        2.05167   0.00013   0.00100  -0.00058   0.00042   2.05209
   R34        1.91727  -0.00004  -0.00047   0.00036  -0.00011   1.91715
   R35        1.91771   0.00012  -0.00009   0.00032   0.00023   1.91795
   R36        1.92136  -0.00018  -0.00058   0.00039  -0.00019   1.92116
   R37        2.45822  -0.00032   0.00002  -0.00113  -0.00122   2.45700
   R38        2.27977   0.00044   0.00020   0.00034   0.00052   2.28029
   R39        1.81190  -0.00028  -0.00024  -0.00039  -0.00063   1.81128
   R40        4.41672   0.00010  -0.01876   0.02543   0.00661   4.42333
   R41        3.93492   0.00023  -0.00400   0.00789   0.00396   3.93887
   R42        4.30837   0.00008   0.00078  -0.00030   0.00048   4.30885
   R43        4.40667   0.00005   0.00608   0.00925   0.01540   4.42207
   R44        4.37697   0.00009   0.00120  -0.00178  -0.00058   4.37639
   R45        1.80424  -0.00018   0.00019  -0.00060  -0.00039   1.80385
   R46        1.80332   0.00000   0.00006   0.00007   0.00013   1.80344
   R47        1.80357  -0.00012   0.00002  -0.00015  -0.00014   1.80344
   R48        1.80289   0.00004   0.00002   0.00005   0.00006   1.80296
    A1        1.96684   0.00002   0.00015  -0.00034  -0.00019   1.96665
    A2        1.94438   0.00005   0.00009   0.00040   0.00050   1.94487
    A3        1.90100  -0.00003  -0.00016   0.00012  -0.00004   1.90096
    A4        1.88875  -0.00004   0.00002  -0.00037  -0.00035   1.88840
    A5        1.87698   0.00001  -0.00008   0.00014   0.00006   1.87704
    A6        1.88294   0.00000  -0.00003   0.00005   0.00002   1.88297
    A7        1.91569   0.00006  -0.00009   0.00056   0.00048   1.91617
    A8        1.98104   0.00000   0.00028  -0.00042  -0.00015   1.98089
    A9        1.89297  -0.00002   0.00017  -0.00046  -0.00029   1.89268
   A10        1.91136  -0.00007  -0.00022   0.00000  -0.00022   1.91115
   A11        1.90341   0.00000   0.00003   0.00000   0.00003   1.90344
   A12        1.85725   0.00002  -0.00017   0.00031   0.00015   1.85739
   A13        1.93048   0.00002  -0.00018   0.00022   0.00004   1.93052
   A14        1.98041  -0.00002   0.00004  -0.00024  -0.00020   1.98021
   A15        1.91151   0.00001   0.00002   0.00004   0.00006   1.91157
   A16        1.88259   0.00000  -0.00003   0.00017   0.00015   1.88274
   A17        1.88599  -0.00001  -0.00003   0.00007   0.00004   1.88603
   A18        1.86966   0.00000   0.00019  -0.00027  -0.00008   1.86958
   A19        1.96859   0.00009  -0.00016   0.00028   0.00012   1.96871
   A20        1.93178  -0.00006   0.00060  -0.00072  -0.00012   1.93166
   A21        1.89984  -0.00004  -0.00003  -0.00018  -0.00022   1.89962
   A22        1.85157  -0.00002   0.00032  -0.00077  -0.00046   1.85111
   A23        1.87422   0.00001  -0.00014   0.00035   0.00021   1.87443
   A24        1.93721   0.00004  -0.00063   0.00111   0.00048   1.93770
   A25        2.13445   0.00005   0.00000  -0.00006  -0.00007   2.13437
   A26        2.01242  -0.00003   0.00019   0.00000   0.00019   2.01261
   A27        2.13628  -0.00002  -0.00019   0.00006  -0.00012   2.13615
   A28        1.93732  -0.00005   0.00068  -0.00066   0.00001   1.93733
   A29        1.93157  -0.00001  -0.00116   0.00073  -0.00045   1.93112
   A30        1.96042   0.00006   0.00022  -0.00144  -0.00116   1.95926
   A31        1.85821  -0.00001   0.00034   0.00025   0.00060   1.85881
   A32        1.92613   0.00003   0.00120   0.00335   0.00454   1.93067
   A33        1.84541  -0.00003  -0.00140  -0.00219  -0.00360   1.84181
   A34        1.99947  -0.00001   0.00012   0.00045   0.00063   2.00010
   A35        1.93114  -0.00003  -0.00004   0.00008   0.00004   1.93118
   A36        1.92425   0.00094  -0.00136   0.00481   0.00344   1.92769
   A37        1.98480  -0.00115   0.00143  -0.00696  -0.00553   1.97928
   A38        1.91036   0.00016   0.00174  -0.00052   0.00122   1.91158
   A39        1.85992   0.00012  -0.00120   0.00043  -0.00076   1.85916
   A40        1.86582  -0.00059   0.00218  -0.00562  -0.00343   1.86239
   A41        1.91455   0.00056  -0.00283   0.00795   0.00513   1.91967
   A42        1.94497  -0.00025   0.00266  -0.00305  -0.00040   1.94457
   A43        1.97879  -0.00030  -0.00169  -0.00105  -0.00273   1.97606
   A44        1.81749   0.00025  -0.00025   0.00193   0.00167   1.81915
   A45        1.94550   0.00035   0.00084   0.00057   0.00141   1.94691
   A46        1.86997   0.00004  -0.00290   0.00325   0.00034   1.87031
   A47        1.89889  -0.00008   0.00113  -0.00124  -0.00011   1.89877
   A48        1.95381   0.00003  -0.00003   0.00014   0.00011   1.95392
   A49        1.89951   0.00005  -0.00110   0.00129   0.00018   1.89969
   A50        1.95768   0.00005   0.00249  -0.00084   0.00166   1.95933
   A51        1.87609   0.00005  -0.00084  -0.00015  -0.00100   1.87510
   A52        1.90679  -0.00014   0.00012  -0.00065  -0.00053   1.90626
   A53        1.86609  -0.00004  -0.00083   0.00027  -0.00057   1.86552
   A54        1.90042   0.00007   0.00051   0.00021   0.00072   1.90114
   A55        1.97529  -0.00016  -0.00007  -0.00270  -0.00277   1.97252
   A56        1.95027   0.00001   0.00077   0.00065   0.00142   1.95169
   A57        1.86666   0.00005  -0.00122   0.00094  -0.00028   1.86638
   A58        1.87866   0.00001  -0.00049   0.00091   0.00042   1.87908
   A59        1.88837   0.00003   0.00038   0.00018   0.00056   1.88893
   A60        1.93690   0.00015   0.00038   0.00057   0.00096   1.93786
   A61        1.95476  -0.00050   0.00251  -0.00633  -0.00382   1.95094
   A62        1.93821   0.00016  -0.00082   0.00250   0.00167   1.93989
   A63        1.86893   0.00021  -0.00080   0.00232   0.00153   1.87046
   A64        1.89412  -0.00009  -0.00145   0.00170   0.00025   1.89438
   A65        1.86767   0.00007   0.00004  -0.00062  -0.00057   1.86710
   A66        2.07581  -0.00026  -0.00189   0.00236   0.00051   2.07632
   A67        2.09344   0.00011   0.00236  -0.00288  -0.00048   2.09296
   A68        2.11357   0.00014  -0.00046   0.00042  -0.00011   2.11346
   A69        1.99849   0.00008  -0.00313   0.00550   0.00248   2.00097
   A70        1.99932   0.00009   0.01176   0.01046   0.02209   2.02141
   A71        2.22983  -0.00022  -0.01248  -0.01676  -0.02905   2.20078
   A72        2.37942  -0.00026  -0.00230   0.00525   0.00316   2.38259
   A73        1.39797  -0.00005   0.00082  -0.00074   0.00005   1.39801
   A74        1.68932   0.00006   0.00206   0.00127   0.00334   1.69265
   A75        1.53436  -0.00020  -0.00743  -0.01038  -0.01781   1.51655
   A76        1.64983   0.00022  -0.00656   0.01101   0.00450   1.65433
   A77        1.54544   0.00017  -0.00083   0.00267   0.00200   1.54743
   A78        1.49017   0.00000  -0.00162   0.00503   0.00333   1.49350
   A79        1.51626   0.00005   0.00987  -0.00216   0.00765   1.52391
   A80        1.65049  -0.00017  -0.00207  -0.00319  -0.00544   1.64505
   A81        1.58329   0.00005   0.00874   0.00807   0.01681   1.60010
   A82        1.48805  -0.00004   0.00710  -0.00791  -0.00087   1.48717
   A83        1.65344  -0.00006  -0.00498  -0.00545  -0.01041   1.64304
   A84        1.62675   0.00001  -0.00408   0.00257  -0.00157   1.62518
   A85        2.04213   0.00004  -0.00354   0.00230  -0.00137   2.04077
   A86        1.99870  -0.00001  -0.00640  -0.00820  -0.01462   1.98408
   A87        1.85438  -0.00006  -0.00005  -0.00082  -0.00066   1.85371
   A88        1.97379  -0.00010  -0.00781  -0.00045  -0.00830   1.96549
   A89        2.12510   0.00028   0.01046   0.00404   0.01446   2.13955
   A90        1.85671  -0.00012  -0.00033  -0.00037  -0.00078   1.85593
   A91        2.16858   0.00001   0.00216  -0.00724  -0.00511   2.16347
   A92        2.94340   0.00011  -0.00001   0.00193   0.00204   2.94545
   A93        3.08728   0.00000   0.00288   0.00053   0.00338   3.09067
   A94        3.18419   0.00001  -0.01399   0.00063  -0.01330   3.17089
   A95        3.13319  -0.00017   0.00156  -0.00363  -0.00208   3.13111
   A96        3.13818   0.00005   0.00644  -0.00017   0.00627   3.14445
   A97        2.99668   0.00005   0.01082   0.00265   0.01343   3.01011
    D1       -3.00351  -0.00002   0.00092  -0.00007   0.00085  -3.00266
    D2        1.13454   0.00002   0.00107  -0.00019   0.00088   1.13542
    D3       -0.92556   0.00001   0.00100  -0.00002   0.00098  -0.92458
    D4        1.15280  -0.00001   0.00072   0.00036   0.00108   1.15388
    D5       -0.99234   0.00003   0.00087   0.00023   0.00111  -0.99124
    D6       -3.05244   0.00001   0.00080   0.00041   0.00121  -3.05123
    D7       -0.92212  -0.00002   0.00080  -0.00003   0.00077  -0.92135
    D8       -3.06727   0.00002   0.00096  -0.00016   0.00080  -3.06646
    D9        1.15582   0.00001   0.00089   0.00002   0.00091   1.15673
   D10       -1.03986   0.00000   0.00068  -0.00368  -0.00300  -1.04286
   D11        3.12502   0.00000   0.00082  -0.00390  -0.00308   3.12193
   D12        1.03697   0.00000   0.00054  -0.00343  -0.00289   1.03408
   D13        1.14589   0.00000   0.00082  -0.00383  -0.00301   1.14288
   D14       -0.97242   0.00000   0.00096  -0.00405  -0.00309  -0.97551
   D15       -3.06046   0.00000   0.00068  -0.00358  -0.00290  -3.06336
   D16       -3.11138  -0.00001   0.00051  -0.00345  -0.00294  -3.11432
   D17        1.05350  -0.00001   0.00065  -0.00367  -0.00302   1.05048
   D18       -1.03455  -0.00001   0.00037  -0.00320  -0.00283  -1.03738
   D19       -0.83804  -0.00001   0.00054   0.00151   0.00205  -0.83600
   D20       -2.90938   0.00000  -0.00018   0.00280   0.00262  -2.90676
   D21        1.24019   0.00002   0.00024   0.00200   0.00224   1.24243
   D22       -2.98557  -0.00004   0.00062   0.00108   0.00169  -2.98387
   D23        1.22628  -0.00003  -0.00010   0.00237   0.00227   1.22855
   D24       -0.90733  -0.00001   0.00032   0.00156   0.00189  -0.90545
   D25        1.24261  -0.00002   0.00079   0.00090   0.00170   1.24431
   D26       -0.82873  -0.00001   0.00008   0.00220   0.00227  -0.82646
   D27       -2.96234   0.00001   0.00050   0.00139   0.00189  -2.96045
   D28       -1.74106  -0.00005  -0.00201   0.00270   0.00070  -1.74036
   D29        1.41066   0.00003  -0.00208   0.00318   0.00110   1.41176
   D30        0.37647  -0.00009  -0.00114   0.00146   0.00032   0.37679
   D31       -2.75500  -0.00001  -0.00121   0.00193   0.00072  -2.75428
   D32        2.44907  -0.00006  -0.00178   0.00253   0.00075   2.44983
   D33       -0.68239   0.00002  -0.00185   0.00300   0.00115  -0.68124
   D34       -0.41354   0.00004   0.00271  -0.01089  -0.00818  -0.42172
   D35       -2.47289   0.00008   0.00260  -0.01125  -0.00865  -2.48154
   D36        1.75221   0.00008   0.00498  -0.00806  -0.00308   1.74913
   D37       -2.55455  -0.00002   0.00235  -0.01031  -0.00797  -2.56253
   D38        1.66928   0.00002   0.00224  -0.01068  -0.00844   1.66084
   D39       -0.38881   0.00003   0.00461  -0.00748  -0.00287  -0.39168
   D40        1.69806  -0.00003   0.00265  -0.01086  -0.00821   1.68986
   D41       -0.36129   0.00001   0.00254  -0.01122  -0.00867  -0.36996
   D42       -2.41938   0.00001   0.00492  -0.00803  -0.00311  -2.42248
   D43       -0.16506   0.00011  -0.00293   0.00565   0.00272  -0.16234
   D44        2.96569   0.00002  -0.00285   0.00515   0.00229   2.96798
   D45       -3.12680  -0.00007   0.00003  -0.00072  -0.00069  -3.12749
   D46        0.02493   0.00001  -0.00004  -0.00025  -0.00029   0.02464
   D47        0.26964   0.00002  -0.00480   0.00827   0.00348   0.27312
   D48       -2.86854  -0.00003  -0.01124   0.00845  -0.00279  -2.87133
   D49        1.76492   0.00006  -0.00522   0.01518   0.00992   1.77484
   D50       -1.23176   0.00001  -0.01605   0.01253  -0.00351  -1.23527
   D51        2.44158   0.00002  -0.00283   0.00888   0.00607   2.44765
   D52       -0.69660  -0.00002  -0.00927   0.00906  -0.00020  -0.69680
   D53       -2.34633   0.00006  -0.00326   0.01580   0.01251  -2.33382
   D54        0.94018   0.00002  -0.01408   0.01314  -0.00092   0.93925
   D55       -1.83882   0.00001  -0.00262   0.00961   0.00700  -1.83182
   D56        1.30618  -0.00004  -0.00905   0.00979   0.00073   1.30692
   D57       -0.34355   0.00005  -0.00304   0.01652   0.01344  -0.33010
   D58        2.94296   0.00000  -0.01386   0.01387   0.00001   2.94297
   D59       -0.06519  -0.00006   0.00426  -0.00770  -0.00344  -0.06864
   D60        3.08480   0.00011   0.00271  -0.00408  -0.00137   3.08344
   D61       -1.61299   0.00014   0.01161   0.00367   0.01526  -1.59774
   D62        1.59552   0.00015  -0.00417   0.00394  -0.00024   1.59528
   D63        2.95067   0.00007   0.01314   0.00700   0.02015   2.97082
   D64       -1.12060   0.00009   0.01513   0.00439   0.01952  -1.10107
   D65        0.94046   0.00000   0.01546   0.00355   0.01901   0.95948
   D66       -1.24497   0.00011   0.01160   0.00631   0.01790  -1.22707
   D67        0.96695   0.00014   0.01358   0.00369   0.01728   0.98423
   D68        3.02801   0.00004   0.01391   0.00286   0.01677   3.04478
   D69        0.90298   0.00014   0.01025   0.01133   0.02157   0.92455
   D70        3.11489   0.00017   0.01223   0.00872   0.02095   3.13584
   D71       -1.10723   0.00007   0.01256   0.00788   0.02044  -1.08679
   D72       -0.72804  -0.00039   0.00610  -0.00294   0.00315  -0.72489
   D73       -2.81573  -0.00043   0.00515  -0.00204   0.00311  -2.81262
   D74        1.38047  -0.00029   0.00396   0.00129   0.00526   1.38573
   D75       -2.88973   0.00038   0.00593   0.00240   0.00834  -2.88139
   D76        1.30577   0.00034   0.00498   0.00330   0.00829   1.31406
   D77       -0.78122   0.00048   0.00380   0.00664   0.01044  -0.77078
   D78        1.34704  -0.00003   0.00872  -0.00423   0.00448   1.35152
   D79       -0.74065  -0.00007   0.00777  -0.00333   0.00444  -0.73621
   D80       -2.82764   0.00006   0.00659   0.00000   0.00659  -2.82105
   D81        1.39201  -0.00032  -0.01633   0.00006  -0.01632   1.37569
   D82       -1.72074   0.00001  -0.01770   0.00410  -0.01356  -1.73430
   D83       -2.76748   0.00023  -0.01800   0.00209  -0.01595  -2.78343
   D84        0.40296   0.00055  -0.01938   0.00612  -0.01319   0.38976
   D85       -0.75364  -0.00013  -0.01747  -0.00031  -0.01784  -0.77147
   D86        2.41679   0.00020  -0.01884   0.00372  -0.01508   2.40172
   D87       -0.92430  -0.00001  -0.00024   0.03230   0.03205  -0.89226
   D88       -2.99554  -0.00012   0.00153   0.03157   0.03309  -2.96245
   D89        1.22644  -0.00013   0.00177   0.03092   0.03268   1.25912
   D90        3.12890   0.00031  -0.00081   0.03569   0.03490  -3.11939
   D91        1.05766   0.00020   0.00097   0.03497   0.03594   1.09360
   D92       -1.00355   0.00018   0.00121   0.03432   0.03553  -0.96802
   D93        1.05327   0.00019  -0.00085   0.03486   0.03402   1.08729
   D94       -1.01797   0.00008   0.00092   0.03414   0.03506  -0.98290
   D95       -3.07917   0.00006   0.00116   0.03349   0.03465  -3.04452
   D96        3.04166   0.00014   0.00427   0.02689   0.03115   3.07281
   D97        0.96831   0.00013   0.00550   0.02726   0.03275   1.00106
   D98       -1.16868   0.00021   0.00447   0.02854   0.03301  -1.13567
   D99       -1.02989  -0.00015   0.00720   0.02236   0.02957  -1.00032
   D100      -3.10324  -0.00015   0.00843   0.02273   0.03117  -3.07207
   D101       1.04296  -0.00008   0.00740   0.02402   0.03142   1.07438
   D102       1.02841   0.00005   0.00484   0.02591   0.03075   1.05917
   D103      -1.04494   0.00005   0.00607   0.02628   0.03235  -1.01258
   D104       3.10126   0.00012   0.00504   0.02757   0.03261   3.13387
   D105       0.13135   0.00000  -0.01613  -0.01609  -0.03228   0.09907
   D106      -2.68667   0.00020  -0.00322  -0.01036  -0.01375  -2.70042
   D107      -3.03942  -0.00033  -0.01471  -0.02022  -0.03508  -3.07450
   D108       0.42574  -0.00013  -0.00179  -0.01450  -0.01655   0.40919
   D109      -3.05137  -0.00033  -0.02629  -0.02580  -0.05218  -3.10355
   D110       0.11970   0.00001  -0.02767  -0.02171  -0.04937   0.07033
   D111      -0.27069   0.00013   0.01869   0.04268   0.06118  -0.20951
   D112      -3.03763   0.00029   0.03029   0.04330   0.07344  -2.96419
   D113       0.86429   0.00012   0.03728   0.04173   0.07914   0.94343
   D114      -2.28024   0.00017   0.04360   0.04175   0.08546  -2.19478
   D115      -0.62553   0.00011   0.03920   0.03687   0.07620  -0.54933
   D116       2.38245   0.00016   0.04706   0.03950   0.08667   2.46912
   D117      -2.32449  -0.00011  -0.01465  -0.00453  -0.01919  -2.34368
   D118       1.77211  -0.00005  -0.00576   0.00230  -0.00339   1.76872
   D119      -0.92422  -0.00015  -0.01321  -0.00461  -0.01796  -0.94218
   D120      -3.11080  -0.00009  -0.00431   0.00223  -0.00216  -3.11296
   D121       0.62012   0.00001  -0.01484  -0.00251  -0.01722   0.60291
   D122      -1.56646   0.00008  -0.00595   0.00432  -0.00142  -1.56788
   D123       2.27193  -0.00015  -0.01647  -0.00514  -0.02162   2.25031
   D124       0.08535  -0.00009  -0.00757   0.00170  -0.00582   0.07952
   D125       2.12317  -0.00007  -0.00439   0.00091  -0.00301   2.12016
   D126      -0.11772  -0.00007  -0.01196  -0.00205  -0.01368  -0.13139
   D127      -0.06099   0.00000  -0.00052   0.00774   0.00731  -0.05369
   D128      -2.30188  -0.00001  -0.00809   0.00478  -0.00336  -2.30524
   D129      -1.84068   0.00001   0.00595   0.00416   0.01016  -1.83052
   D130       2.19722   0.00002   0.00464   0.00105   0.00577   2.20299
   D131       3.04974   0.00008   0.00415   0.00587   0.00970   3.05944
   D132       0.80445   0.00008   0.00284   0.00275   0.00532   0.80977
   D133       1.49990  -0.00009   0.00584   0.00259   0.00829   1.50818
   D134      -0.74539  -0.00008   0.00453  -0.00052   0.00390  -0.74149
   D135      -0.14633   0.00008   0.00737   0.00639   0.01367  -0.13267
   D136      -2.39162   0.00009   0.00606   0.00328   0.00929  -2.38233
   D137      -0.34712  -0.00006  -0.00174  -0.02224  -0.02365  -0.37077
   D138       1.90994  -0.00010  -0.01309  -0.03241  -0.04529   1.86465
         Item               Value     Threshold  Converged?
 Maximum Force            0.001153     0.000450     NO 
 RMS     Force            0.000168     0.000300     YES
 Maximum Displacement     0.193342     0.001800     NO 
 RMS     Displacement     0.043061     0.001200     NO 
 Predicted change in Energy=-1.170895D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Apr 15 12:09:41 2021, MaxMem=  4294967296 cpu:         3.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.693003   -1.491342    1.095384
      2          6           0       -4.049539   -0.169835    0.690799
      3          1           0       -3.964372   -2.239628    1.384764
      4          1           0       -5.298586   -1.900485    0.291637
      5          1           0       -5.341997   -1.320135    1.947484
      6          6           0       -5.129774    0.890568    0.488135
      7          1           0       -5.825293    0.584529   -0.288850
      8          1           0       -4.734029    1.864089    0.216392
      9          1           0       -5.689039    1.018864    1.408600
     10          6           0       -3.179900   -0.272113   -0.585688
     11          1           0       -3.385375    0.148322    1.490451
     12          6           0       -2.228851   -1.442720   -0.552867
     13          7           0       -2.342191    0.929242   -0.741886
     14          1           0       -3.830860   -0.406926   -1.443294
     15          1           0       -2.747265    1.716322   -0.262567
     16          1           0       -2.272636    1.190431   -1.713751
     17          8           0       -1.054006   -1.317761   -0.261976
     18          8           0       -2.748678   -2.588778   -0.868214
     19          1           0       -2.089688   -3.286502   -0.813376
     20          6           0        3.530262   -1.154490    0.837531
     21          6           0        4.761884   -0.364221    0.338987
     22          6           0        5.237664   -0.872404   -1.017401
     23          1           0        5.374285   -1.949510   -1.022141
     24          1           0        6.197447   -0.422345   -1.242821
     25          1           0        4.562197   -0.594137   -1.821056
     26          6           0        4.543233    1.144319    0.326453
     27          1           0        5.540900   -0.599471    1.061226
     28          1           0        5.466597    1.630991    0.034315
     29          1           0        4.270360    1.541647    1.298832
     30          1           0        3.777525    1.435337   -0.386444
     31          7           0        3.227292   -0.806846    2.255723
     32          1           0        4.078456   -0.737414    2.803387
     33          1           0        2.642382   -1.508103    2.698675
     34          6           0        2.271143   -0.868767    0.045555
     35          1           0        3.748029   -2.215078    0.816677
     36          8           0        2.110889   -1.441676   -1.110553
     37          8           0        1.452171   -0.094139    0.476027
     38          1           0        2.786920   -2.082586   -1.336191
     39          1           0        2.729602    0.077425    2.318309
     40         29           0       -0.414505    0.618105   -0.117934
     41         17           0        0.195507    2.811863    0.001961
     42          8           0        0.148946    0.409477   -2.379543
     43          8           0       -0.953977    0.514310    2.131848
     44          1           0       -0.707222    1.305353    2.605264
     45          1           0       -0.703219   -0.219953    2.687052
     46          1           0        0.714345   -0.321545   -2.618523
     47          1           0        0.554510    1.191220   -2.747189
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524505   0.000000
     3  H    1.083778   2.184692   0.000000
     4  H    1.086342   2.171313   1.757860   0.000000
     5  H    1.084702   2.138432   1.749277   1.755141   0.000000
     6  C    2.496601   1.527232   3.458357   2.803049   2.657432
     7  H    2.739968   2.163812   3.773575   2.605701   2.976997
     8  H    3.468894   2.197826   4.335661   3.807415   3.674995
     9  H    2.718699   2.148535   3.686843   3.150025   2.425232
    10  C    2.569436   1.547951   2.892955   2.812494   3.491414
    11  H    2.134120   1.087097   2.459413   3.048794   2.488697
    12  C    2.964986   2.545947   2.720572   3.216522   3.994804
    13  N    3.842019   2.485075   4.146788   4.220877   4.614244
    14  H    2.892081   2.158330   3.372614   2.719360   3.822938
    15  H    3.989866   2.482421   4.454726   4.460681   4.564759
    16  H    4.576169   3.284748   4.922201   4.767779   5.397088
    17  O    3.887783   3.346450   3.468692   4.320014   4.823752
    18  O    2.973296   3.158171   2.583743   2.884621   4.032730
    19  H    3.693672   3.977081   3.072817   3.665941   4.697495
    20  C    8.234199   7.644897   7.592531   8.877109   8.942952
    21  C    9.551829   8.820586   8.986565  10.177201  10.275672
    22  C   10.171780   9.469092   9.608183  10.666917  10.996374
    23  H   10.297773   9.742169   9.648206  10.753539  11.137930
    24  H   11.189811  10.430885  10.652196  11.691803  12.005950
    25  H    9.745221   8.980615   9.256744  10.168828  10.621771
    26  C    9.635664   8.700314   9.216857  10.302109  10.315960
    27  H   10.272749   9.607201   9.651165  10.944376  10.942680
    28  H   10.681400   9.707254  10.283413  11.332551  11.366400
    29  H    9.464793   8.515844   9.061801  10.218975  10.050271
    30  H    9.083562   8.062255   8.750972   9.693467   9.808441
    31  N    8.034053   7.470411   7.384543   8.817272   8.590180
    32  H    8.967953   8.417213   8.303989   9.777042   9.477187
    33  H    7.508575   7.113671   6.775743   8.307031   8.021840
    34  C    7.070295   6.391859   6.523373   7.643677   7.860087
    35  H    8.476585   8.062315   7.733334   9.067297   9.203706
    36  O    7.152732   6.543189   6.616051   7.554931   8.056790
    37  O    6.332372   5.506420   5.896427   6.990680   7.058963
    38  H    7.887419   7.382715   7.280673   8.249752   8.800178
    39  H    7.684507   6.976151   7.144896   8.513010   8.200085
    40  Cu   4.922139   3.806359   4.798572   5.510471   5.683564
    41  Cl   6.603838   5.233110   6.688370   7.243977   7.177912
    42  O    6.255614   5.233534   6.173099   6.492052   7.201748
    43  O    4.367747   3.482410   4.147865   5.300306   4.759611
    44  H    5.097812   4.124613   4.966441   6.058951   5.367215
    45  H    4.479756   3.896844   4.050945   5.447899   4.824481
    46  H    6.663403   5.802518   6.449476   6.864214   7.650155
    47  H    7.035475   5.905040   7.018835   7.283670   7.944536
                    6          7          8          9         10
     6  C    0.000000
     7  H    1.086789   0.000000
     8  H    1.085450   1.755962   0.000000
     9  H    1.084662   1.757426   1.745797   0.000000
    10  C    2.511361   2.796436   2.760799   3.455370   0.000000
    11  H    2.144410   3.051129   2.527043   2.464022   2.128224
    12  C    3.865653   4.136888   4.219320   4.677569   1.508606
    13  N    3.047141   3.529316   2.741008   3.979197   1.472892
    14  H    2.664786   2.508683   2.954282   3.690393   1.085086
    15  H    2.630926   3.279619   2.049016   3.454458   2.060450
    16  H    3.619594   3.875414   3.199644   4.631449   2.057836
    17  O    4.695878   5.136596   4.888310   5.452904   2.391150
    18  O    4.428900   4.457702   4.994599   5.181186   2.373333
    19  H    5.327661   5.405068   5.880608   6.035617   3.213556
    20  C    8.905086   9.582240   8.820212   9.489209   6.915954
    21  C    9.972044  10.648128   9.754628  10.596169   7.995965
    22  C   10.623488  11.182239  10.413708  11.351441   8.449978
    23  H   10.985547  11.506069  10.874535  11.709692   8.728015
    24  H   11.533685  12.102485  11.262959  12.263591   9.401544
    25  H   10.073283  10.565835   9.829237  10.868316   7.846649
    26  C    9.677686  10.401841   9.305792  10.290100   7.904750
    27  H   10.789436  11.507167  10.599860  11.351264   8.880982
    28  H   10.631899  11.344880  10.204914  11.256623   8.875141
    29  H    9.457466  10.264455   9.074947   9.973714   7.896045
    30  H    8.966696   9.640929   8.543640   9.644245   7.166648
    31  N    8.708969   9.505792   8.641493   9.140667   7.029344
    32  H    9.633391  10.459145   9.545693  10.021671   8.024093
    33  H    8.428910   9.219866   8.482031   8.801273   6.798064
    34  C    7.620021   8.232629   7.521311   8.293704   5.519813
    35  H    9.411077  10.035362   9.431079   9.993347   7.330617
    36  O    7.773183   8.231871   7.716332   8.557994   5.443879
    37  O    6.655208   7.348953   6.493931   7.287341   4.755523
    38  H    8.651119   9.076379   8.634318   9.433703   6.280447
    39  H    8.110521   8.957716   7.957136   8.519824   6.593755
    40  Cu   4.761861   5.413591   4.508052   5.505598   2.942565
    41  Cl   5.682109   6.426167   5.024399   6.310416   4.609731
    42  O    6.026601   6.331918   5.718236   6.985946   3.842356
    43  O    4.503404   5.440076   4.447434   4.816479   3.599750
    44  H    4.920696   5.923693   4.715302   5.131528   4.334133
    45  H    5.065855   5.978196   5.166703   5.294101   4.104571
    46  H    6.728616   7.001087   6.519089   7.682300   4.393178
    47  H    6.547427   6.863920   6.099526   7.502146   4.556232
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.836215   0.000000
    13  N    2.584840   2.382180   0.000000
    14  H    3.018877   2.105270   2.119778   0.000000
    15  H    2.436981   3.214432   1.006641   2.660165   0.000000
    16  H    3.548392   2.878029   1.008751   2.247835   1.614859
    17  O    3.264304   1.216756   2.634152   3.152151   3.474591
    18  O    3.668842   1.297349   3.543679   2.502461   4.347493
    19  H    4.334102   1.867288   4.223904   3.423512   5.075829
    20  C    7.067507   5.931582   6.428234   7.742553   6.989930
    21  C    8.244174   7.129442   7.301316   8.775740   7.815232
    22  C    9.038142   7.502660   7.795899   9.090445   8.427952
    23  H    9.351239   7.634444   8.240738   9.343000   8.942866
    24  H    9.981329   8.515850   8.660435  10.030323   9.248928
    25  H    8.641830   6.960368   7.152333   8.403640   7.822746
    26  C    8.075254   7.302540   6.971131   8.698494   7.336586
    27  H    8.967821   7.980312   8.229902   9.702555   8.706836
    28  H    9.092637   8.307370   7.878585   9.632194   8.219669
    29  H    7.783852   7.387488   6.947330   8.771885   7.191352
    30  H    7.515735   6.662391   6.150885   7.899265   6.532012
    31  N    6.724980   6.169442   6.558872   7.978733   6.957262
    32  H    7.630014   7.179417   7.521397   8.983363   7.874730
    33  H    6.366899   5.857108   6.528712   7.763463   6.943642
    34  C    5.926077   4.575749   5.013556   6.297969   5.653498
    35  H    7.544871   6.180233   7.028986   8.112733   7.668736
    36  O    6.285081   4.375427   5.058368   6.040349   5.856082
    37  O    4.948706   4.053050   4.114341   5.629569   4.632338
    38  H    7.145914   5.116736   5.977632   6.827469   6.797910
    39  H    6.171169   5.927964   5.984436   7.577858   6.272398
    40  Cu   3.410816   2.779931   2.049901   3.805095   2.582395
    41  Cl   4.704548   4.928167   3.246149   5.353598   3.151205
    42  O    5.247522   3.524386   3.026192   4.169165   3.818045
    43  O    2.541070   3.558506   3.218331   4.680467   3.223963
    44  H    3.123145   4.454329   3.744061   5.392572   3.543321
    45  H    2.959974   3.784150   3.970453   5.184290   4.077688
    46  H    5.823414   3.766480   3.798506   4.695460   4.656842
    47  H    5.879449   4.415856   3.532810   4.846204   4.165429
                   16         17         18         19         20
    16  H    0.000000
    17  O    3.143841   0.000000
    18  O    3.901791   2.203389   0.000000
    19  H    4.570238   2.291860   0.961298   0.000000
    20  C    6.758795   4.717105   6.662720   6.233362   0.000000
    21  C    7.491004   5.924101   7.925562   7.537354   1.545952
    22  C    7.819514   6.352490   8.170059   7.717486   2.536843
    23  H    8.295357   6.503836   8.149533   7.585646   2.736944
    24  H    8.635110   7.372069   9.212324   8.778635   3.460893
    25  H    7.064782   5.873338   7.637761   7.246504   2.906367
    26  C    7.114817   6.143058   8.278599   8.057730   2.563559
    27  H    8.482663   6.764583   8.740548   8.304224   2.097796
    28  H    7.946417   7.162485   9.279642   9.055261   3.486180
    29  H    7.211782   6.241891   8.427538   8.259701   2.833673
    30  H    6.198884   5.562259   7.682247   7.543356   2.875145
    31  N    7.070717   4.992930   6.974704   6.621053   1.491280
    32  H    8.028542   6.006281   7.969816   7.591102   2.083041
    33  H    7.135053   4.739722   6.553937   6.155460   2.092183
    34  C    5.289742   3.369389   5.384424   5.059650   1.514676
    35  H    7.365389   5.002820   6.722031   6.154994   1.082915
    36  O    5.148507   3.279024   4.998997   4.597450   2.427370
    37  O    4.507708   2.884929   5.067281   4.939484   2.360824
    38  H    6.037739   4.060986   5.578358   5.050154   2.477698
    39  H    6.520634   4.787495   6.875619   6.659506   2.085995
    40  Cu   2.515320   2.043841   4.036754   4.305326   4.429017
    41  Cl   3.415324   4.322585   6.212275   6.563304   5.248878
    42  O    2.630062   2.985722   4.435073   4.596153   4.922281
    43  O    4.121241   3.016103   4.674450   4.940683   4.956667
    44  H    4.595390   3.901544   5.603289   5.889265   5.208836
    45  H    4.880504   3.166227   4.736576   4.855823   4.713432
    46  H    3.467959   3.110116   4.494046   4.462300   4.535139
    47  H    3.010108   3.880540   5.360036   5.548100   5.216097
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.524600   0.000000
    23  H    2.177348   1.085746   0.000000
    24  H    2.136898   1.083767   1.748864   0.000000
    25  H    2.181403   1.086070   1.770532   1.742960   0.000000
    26  C    1.524355   2.520982   3.475792   2.766493   2.763039
    27  H    1.088043   2.118286   2.488128   2.402304   3.043918
    28  H    2.137829   2.724978   3.734247   2.526145   3.035051
    29  H    2.189802   3.482565   4.335175   3.745788   3.792156
    30  H    2.175689   2.802817   3.796174   3.168657   2.606259
    31  N    2.494948   3.841775   4.081624   4.605374   4.295037
    32  H    2.584495   3.995048   4.216991   4.578339   4.651882
    33  H    3.371778   4.576989   4.637091   5.417818   4.994897
    34  C    2.558214   3.151212   3.455065   4.156329   2.967926
    35  H    2.163739   2.717652   2.469107   3.668116   3.201243
    36  O    3.207779   3.179539   3.303856   4.213844   2.689246
    37  O    3.323542   4.143186   4.590195   5.057648   3.898571
    38  H    3.107971   2.751784   2.609750   3.794313   2.366893
    39  H    2.871052   4.280131   4.718201   4.995735   4.576434
    40  Cu   5.288549   5.914194   6.396901   6.787181   5.397937
    41  Cl   5.572513   6.327423   7.109093   6.930575   5.830285
    42  O    5.410010   5.421596   5.891649   6.210348   4.560256
    43  O    6.054522   7.083585   7.487654   7.962950   6.876211
    44  H    6.150984   7.294381   7.793390   8.091177   7.139128
    45  H    5.949923   7.031555   7.327042   7.943806   6.941733
    46  H    5.013108   4.829850   5.187845   5.653947   3.939064
    47  H    5.444802   5.402096   6.005847   6.058832   4.484058
                   26         27         28         29         30
    26  C    0.000000
    27  H    2.139167   0.000000
    28  H    1.083880   2.456629   0.000000
    29  H    1.085288   2.501023   1.742977   0.000000
    30  H    1.085920   3.057071   1.751652   1.759075   0.000000
    31  N    3.043160   2.612012   3.986500   2.742089   3.508730
    32  H    3.145177   2.278792   3.899235   2.737633   3.871231
    33  H    4.034354   3.450834   4.992887   3.729726   4.412522
    34  C    3.048575   3.434445   4.057073   3.373080   2.786521
    35  H    3.486864   2.425773   4.284602   3.823387   3.843683
    36  O    3.829967   4.146191   4.691778   4.400985   3.402824
    37  O    3.333289   4.161192   4.391674   3.360803   2.913834
    38  H    4.032609   3.941020   4.780127   4.720065   3.776122
    39  H    2.897414   3.153068   3.888616   2.357375   3.202773
    40  Cu   5.005352   6.191911   5.969630   4.980775   4.279379
    41  Cl   4.667839   6.429033   5.401842   4.460914   3.857011
    42  O    5.212692   6.475340   5.966257   5.638999   4.265139
    43  O    5.820281   6.676089   6.846196   5.389159   5.438492
    44  H    5.725922   6.712036   6.695660   5.151594   5.392603
    45  H    5.912607   6.463464   6.966322   5.455904   5.680091
    46  H    5.047972   6.075641   5.782200   5.609135   4.177544
    47  H    5.035810   6.524927   5.662045   5.504600   4.002565
                   31         32         33         34         35
    31  N    0.000000
    32  H    1.014513   0.000000
    33  H    1.014933   1.633167   0.000000
    34  C    2.408921   3.299890   2.754200   0.000000
    35  H    2.079697   2.497937   2.294382   2.142049   0.000000
    36  O    3.602940   4.436917   3.846702   1.300189   2.644351
    37  O    2.612724   3.567602   2.890685   1.206677   3.144104
    38  H    3.837094   4.540227   4.078121   1.910133   2.361382
    39  H    1.016636   1.648839   1.632846   2.504172   2.923639
    40  Cu   4.574650   5.527952   4.668898   3.074122   5.121242
    41  Cl   5.231273   5.960088   5.649918   4.225778   6.209212
    42  O    5.695731   6.604481   5.973494   3.466804   5.482473
    43  O    4.386777   5.229069   4.164762   4.082514   5.593576
    44  H    4.479281   5.207193   4.375397   4.488826   5.953296
    45  H    3.997425   4.811000   3.585039   4.030545   5.224216
    46  H    5.505333   6.394317   5.779086   3.133748   4.958760
    47  H    6.013747   6.851767   6.426740   3.871665   5.873888
                   36         37         38         39         40
    36  O    0.000000
    37  O    2.183346   0.000000
    38  H    0.958487   3.003267   0.000000
    39  H    3.800996   2.248393   4.245505   0.000000
    40  Cu   3.406701   2.084361   4.361996   4.014104   0.000000
    41  Cl   4.795725   3.201374   5.697518   4.389107   2.280146
    42  O    2.980994   3.179042   3.775960   5.370276   2.340060
    43  O    4.871596   2.983538   5.724113   3.714080   2.315885
    44  H    5.412505   3.339940   6.262765   3.660862   2.823791
    45  H    4.881969   3.090334   5.642425   3.465353   2.941708
    46  H    2.340726   3.189410   3.006860   5.347219   2.900033
    47  H    3.468866   3.584280   4.206230   5.624130   2.860146
                   41         42         43         44         45
    41  Cl   0.000000
    42  O    3.383074   0.000000
    43  O    3.337137   4.645436   0.000000
    44  H    3.140331   5.136527   0.954337   0.000000
    45  H    4.148413   5.176172   0.954083   1.527502   0.000000
    46  H    4.117570   0.954558   5.103721   5.652928   5.492625
    47  H    3.211417   0.954341   5.151576   5.500340   5.753631
                   46         47
    46  H    0.000000
    47  H    1.526617   0.000000
 Stoichiometry    C10H27ClCuN2O6(2+,2)
 Framework group  C1[X(C10H27ClCuN2O6)]
 Deg. of freedom   135
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.69D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.695184   -1.392638    1.177765
      2          6           0       -4.055296   -0.107717    0.664311
      3          1           0       -3.964446   -2.112888    1.526816
      4          1           0       -5.300992   -1.868102    0.411560
      5          1           0       -5.343341   -1.152982    2.013849
      6          6           0       -5.138220    0.929997    0.376452
      7          1           0       -5.834158    0.559303   -0.371457
      8          1           0       -4.745071    1.878573    0.024544
      9          1           0       -5.696452    1.132731    1.284068
     10          6           0       -3.187260   -0.313282   -0.600762
     11          1           0       -3.390708    0.276860    1.433858
     12          6           0       -2.233516   -1.475135   -0.472849
     13          7           0       -2.352498    0.872843   -0.857063
     14          1           0       -3.839143   -0.519904   -1.443239
     15          1           0       -2.758666    1.695976   -0.443776
     16          1           0       -2.284929    1.052965   -1.847300
     17          8           0       -1.058540   -1.324050   -0.195179
     18          8           0       -2.751198   -2.644444   -0.691563
     19          1           0       -2.090551   -3.333838   -0.580315
     20          6           0        3.526918   -1.060664    0.879659
     21          6           0        4.756031   -0.311670    0.315519
     22          6           0        5.231015   -0.929197   -0.994998
     23          1           0        5.370068   -2.002714   -0.910928
     24          1           0        6.189451   -0.497256   -1.258393
     25          1           0        4.553767   -0.719746   -1.817807
     26          6           0        4.533946    1.190202    0.178712
     27          1           0        5.536613   -0.484759    1.053469
     28          1           0        5.455786    1.653038   -0.154139
     29          1           0        4.261570    1.665950    1.115368
     30          1           0        3.766559    1.419668   -0.554558
     31          7           0        3.225197   -0.597650    2.264758
     32          1           0        4.076986   -0.481373    2.803433
     33          1           0        2.642512   -1.261149    2.765094
     34          6           0        2.266021   -0.844066    0.068816
     35          1           0        3.747056   -2.118880    0.946175
     36          8           0        2.105407   -1.510905   -1.035729
     37          8           0        1.445914   -0.038265    0.435122
     38          1           0        2.782563   -2.166824   -1.208721
     39          1           0        2.725596    0.287702    2.254856
     40         29           0       -0.423220    0.618461   -0.212650
     41         17           0        0.181994    2.815923   -0.275450
     42          8           0        0.137457    0.224838   -2.450189
     43          8           0       -0.959227    0.699803    2.038883
     44          1           0       -0.713585    1.527792    2.444906
     45          1           0       -0.706011    0.014476    2.652463
     46          1           0        0.704167   -0.522223   -2.628851
     47          1           0        0.540722    0.974387   -2.881838
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4682611      0.1502479      0.1393724
 Leave Link  202 at Thu Apr 15 12:09:41 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   699 symmetry adapted cartesian basis functions of A   symmetry.
 There are   673 symmetry adapted basis functions of A   symmetry.
   673 basis functions,  1038 primitive gaussians,   699 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2624.0091775529 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   47 NActive=   47 NUniq=   47 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   47.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      47
 GePol: Total number of spheres                      =      47
 GePol: Number of exposed spheres                    =      47 (100.00%)
 GePol: Number of points                             =    3170
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.17D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     217
 GePol: Fraction of low-weight points (<1% of avg)   =       6.85%
 GePol: Cavity surface area                          =    421.667 Ang**2
 GePol: Cavity volume                                =    462.112 Ang**3
 Leave Link  301 at Thu Apr 15 12:09:42 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   673 RedAO= T EigKep=  1.63D-06  NBF=   673
 NBsUse=   673 1.00D-06 EigRej= -1.00D+00 NBFU=   673
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   670   670   673   673   673 MxSgAt=    47 MxSgA2=    47.
 Leave Link  302 at Thu Apr 15 12:09:43 2021, MaxMem=  4294967296 cpu:        18.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Apr 15 12:09:43 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-27045.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996    0.001783   -0.000256    0.001948 Ang=   0.30 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3059.11925940794    
 Leave Link  401 at Thu Apr 15 12:09:52 2021, MaxMem=  4294967296 cpu:       133.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1500776 IEndB=     1500776 NGot=  4294967296 MDV=  4293972461
 LenX=  4293972461 LenY=  4293483161
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    30146700.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for    596.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.16D-15 for   2573   2312.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.10D-15 for    197.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.51D-13 for   2097   2073.
 E= -3058.37779295942    
 DIIS: error= 1.36D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3058.37779295942     IErMin= 1 ErrMin= 1.36D-03
 ErrMax= 1.36D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-02 BMatP= 1.98D-02
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.454 Goal=   None    Shift=    0.000
 Gap=     0.453 Goal=   None    Shift=    0.000
 GapD=    0.453 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.10D-03 MaxDP=1.46D-01              OVMax= 1.55D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.06D-03    CP:  9.93D-01
 E= -3058.38488165401     Delta-E=       -0.007088694590 Rises=F Damp=F
 DIIS: error= 3.26D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3058.38488165401     IErMin= 2 ErrMin= 3.26D-04
 ErrMax= 3.26D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-04 BMatP= 1.98D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.26D-03
 Coeff-Com: -0.111D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.110D+00 0.111D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.38D-04 MaxDP=7.66D-02 DE=-7.09D-03 OVMax= 3.00D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.81D-04    CP:  9.91D-01  1.13D+00
 E= -3058.38511744887     Delta-E=       -0.000235794857 Rises=F Damp=F
 DIIS: error= 1.44D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3058.38511744887     IErMin= 3 ErrMin= 1.44D-04
 ErrMax= 1.44D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-04 BMatP= 5.76D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03
 Coeff-Com: -0.630D-01 0.482D+00 0.581D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.629D-01 0.481D+00 0.582D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.00D-05 MaxDP=1.63D-02 DE=-2.36D-04 OVMax= 1.13D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.00D-05    CP:  9.90D-01  1.12D+00  9.05D-01
 E= -3058.38515986173     Delta-E=       -0.000042412864 Rises=F Damp=F
 DIIS: error= 8.50D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3058.38515986173     IErMin= 4 ErrMin= 8.50D-05
 ErrMax= 8.50D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-05 BMatP= 2.43D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.206D-02-0.308D-01 0.197D+00 0.836D+00
 Coeff:     -0.206D-02-0.308D-01 0.197D+00 0.836D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.12D-05 MaxDP=5.98D-03 DE=-4.24D-05 OVMax= 8.76D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.08D-05    CP:  9.90D-01  1.13D+00  1.00D+00  9.24D-01
 E= -3058.38516667370     Delta-E=       -0.000006811967 Rises=F Damp=F
 DIIS: error= 6.29D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3058.38516667370     IErMin= 5 ErrMin= 6.29D-05
 ErrMax= 6.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-06 BMatP= 2.29D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.398D-02-0.547D-01 0.496D-01 0.413D+00 0.588D+00
 Coeff:      0.398D-02-0.547D-01 0.496D-01 0.413D+00 0.588D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.47D-06 MaxDP=9.49D-04 DE=-6.81D-06 OVMax= 5.56D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.97D-06    CP:  9.90D-01  1.13D+00  1.00D+00  9.22D-01  9.23D-01
 E= -3058.38516891549     Delta-E=       -0.000002241789 Rises=F Damp=F
 DIIS: error= 6.34D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3058.38516891549     IErMin= 5 ErrMin= 6.29D-05
 ErrMax= 6.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-06 BMatP= 5.49D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D-02-0.104D-01-0.196D-01-0.304D-01 0.158D+00 0.901D+00
 Coeff:      0.143D-02-0.104D-01-0.196D-01-0.304D-01 0.158D+00 0.901D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.74D-06 MaxDP=3.56D-04 DE=-2.24D-06 OVMax= 7.90D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.29D-06    CP:  9.90D-01  1.13D+00  1.01D+00  9.34D-01  9.79D-01
                    CP:  1.14D+00
 E= -3058.38517097835     Delta-E=       -0.000002062858 Rises=F Damp=F
 DIIS: error= 5.75D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3058.38517097835     IErMin= 7 ErrMin= 5.75D-05
 ErrMax= 5.75D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 1.55D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.977D-03 0.183D-01-0.307D-01-0.190D+00-0.177D+00 0.414D+00
 Coeff-Com:  0.966D+00
 Coeff:     -0.977D-03 0.183D-01-0.307D-01-0.190D+00-0.177D+00 0.414D+00
 Coeff:      0.966D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.86D-06 MaxDP=8.27D-04 DE=-2.06D-06 OVMax= 1.02D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.65D-06    CP:  9.90D-01  1.13D+00  1.01D+00  9.33D-01  1.07D+00
                    CP:  1.30D+00  1.57D+00
 E= -3058.38517331991     Delta-E=       -0.000002341562 Rises=F Damp=F
 DIIS: error= 5.05D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3058.38517331991     IErMin= 8 ErrMin= 5.05D-05
 ErrMax= 5.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-07 BMatP= 1.20D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.224D-02 0.236D-01 0.301D-02-0.791D-01-0.283D+00-0.719D+00
 Coeff-Com:  0.467D+00 0.159D+01
 Coeff:     -0.224D-02 0.236D-01 0.301D-02-0.791D-01-0.283D+00-0.719D+00
 Coeff:      0.467D+00 0.159D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.66D-06 MaxDP=7.71D-04 DE=-2.34D-06 OVMax= 2.12D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.10D-06    CP:  9.90D-01  1.13D+00  1.00D+00  9.37D-01  1.13D+00
                    CP:  1.55D+00  2.61D+00  2.75D+00
 E= -3058.38517723899     Delta-E=       -0.000003919075 Rises=F Damp=F
 DIIS: error= 3.69D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3058.38517723899     IErMin= 9 ErrMin= 3.69D-05
 ErrMax= 3.69D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-07 BMatP= 9.00D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.214D-03-0.788D-02 0.391D-01 0.187D+00 0.375D-01-0.100D+01
 Coeff-Com: -0.935D+00 0.109D+01 0.159D+01
 Coeff:     -0.214D-03-0.788D-02 0.391D-01 0.187D+00 0.375D-01-0.100D+01
 Coeff:     -0.935D+00 0.109D+01 0.159D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.62D-06 MaxDP=1.26D-03 DE=-3.92D-06 OVMax= 3.44D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.89D-06    CP:  9.90D-01  1.13D+00  9.99D-01  9.55D-01  1.14D+00
                    CP:  1.82D+00  3.00D+00  3.00D+00  2.42D+00
 E= -3058.38518097433     Delta-E=       -0.000003735347 Rises=F Damp=F
 DIIS: error= 1.36D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3058.38518097433     IErMin=10 ErrMin= 1.36D-05
 ErrMax= 1.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 5.47D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.949D-03-0.151D-01 0.165D-01 0.119D+00 0.147D+00-0.148D+00
 Coeff-Com: -0.607D+00-0.282D+00 0.762D+00 0.101D+01
 Coeff:      0.949D-03-0.151D-01 0.165D-01 0.119D+00 0.147D+00-0.148D+00
 Coeff:     -0.607D+00-0.282D+00 0.762D+00 0.101D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.24D-06 MaxDP=6.76D-04 DE=-3.74D-06 OVMax= 1.88D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.48D-06    CP:  9.90D-01  1.12D+00  9.98D-01  9.63D-01  1.14D+00
                    CP:  1.89D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
 E= -3058.38518166622     Delta-E=       -0.000000691885 Rises=F Damp=F
 DIIS: error= 3.51D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3058.38518166622     IErMin=11 ErrMin= 3.51D-06
 ErrMax= 3.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 1.45D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.334D-03-0.395D-02 0.666D-03 0.152D-01 0.402D-01 0.711D-01
 Coeff-Com: -0.759D-01-0.211D+00 0.423D-01 0.304D+00 0.817D+00
 Coeff:      0.334D-03-0.395D-02 0.666D-03 0.152D-01 0.402D-01 0.711D-01
 Coeff:     -0.759D-01-0.211D+00 0.423D-01 0.304D+00 0.817D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.09D-07 MaxDP=9.09D-05 DE=-6.92D-07 OVMax= 2.75D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.97D-07    CP:  9.90D-01  1.12D+00  9.98D-01  9.65D-01  1.15D+00
                    CP:  1.89D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
                    CP:  1.20D+00
 E= -3058.38518169733     Delta-E=       -0.000000031115 Rises=F Damp=F
 DIIS: error= 3.23D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3058.38518169733     IErMin=12 ErrMin= 3.23D-06
 ErrMax= 3.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-09 BMatP= 1.86D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-03 0.232D-02-0.316D-02-0.208D-01-0.218D-01 0.423D-01
 Coeff-Com:  0.109D+00 0.135D-01-0.143D+00-0.147D+00 0.174D+00 0.996D+00
 Coeff:     -0.129D-03 0.232D-02-0.316D-02-0.208D-01-0.218D-01 0.423D-01
 Coeff:      0.109D+00 0.135D-01-0.143D+00-0.147D+00 0.174D+00 0.996D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.73D-07 MaxDP=6.57D-05 DE=-3.11D-08 OVMax= 9.38D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.98D-07    CP:  9.90D-01  1.12D+00  9.97D-01  9.64D-01  1.15D+00
                    CP:  1.91D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.31D+00  1.47D+00
 E= -3058.38518171183     Delta-E=       -0.000000014500 Rises=F Damp=F
 DIIS: error= 2.94D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3058.38518171183     IErMin=13 ErrMin= 2.94D-06
 ErrMax= 2.94D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-09 BMatP= 7.93D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.723D-04 0.793D-03 0.595D-04-0.178D-02-0.712D-02-0.250D-01
 Coeff-Com:  0.135D-01 0.464D-01 0.915D-02-0.717D-01-0.224D+00-0.161D-01
 Coeff-Com:  0.128D+01
 Coeff:     -0.723D-04 0.793D-03 0.595D-04-0.178D-02-0.712D-02-0.250D-01
 Coeff:      0.135D-01 0.464D-01 0.915D-02-0.717D-01-0.224D+00-0.161D-01
 Coeff:      0.128D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.82D-07 MaxDP=4.89D-05 DE=-1.45D-08 OVMax= 6.32D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.81D-07    CP:  9.90D-01  1.12D+00  9.97D-01  9.64D-01  1.15D+00
                    CP:  1.89D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.40D+00  1.72D+00  1.48D+00
 E= -3058.38518172553     Delta-E=       -0.000000013693 Rises=F Damp=F
 DIIS: error= 2.57D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3058.38518172553     IErMin=14 ErrMin= 2.57D-06
 ErrMax= 2.57D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-09 BMatP= 5.56D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.962D-04-0.196D-02 0.312D-02 0.201D-01 0.174D-01-0.540D-01
 Coeff-Com: -0.107D+00 0.163D-01 0.146D+00 0.111D+00-0.282D+00-0.998D+00
 Coeff-Com:  0.563D+00 0.157D+01
 Coeff:      0.962D-04-0.196D-02 0.312D-02 0.201D-01 0.174D-01-0.540D-01
 Coeff:     -0.107D+00 0.163D-01 0.146D+00 0.111D+00-0.282D+00-0.998D+00
 Coeff:      0.563D+00 0.157D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.41D-07 MaxDP=7.66D-05 DE=-1.37D-08 OVMax= 1.08D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.43D-07    CP:  9.90D-01  1.12D+00  9.97D-01  9.65D-01  1.16D+00
                    CP:  1.89D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.48D+00  2.10D+00  2.54D+00  2.41D+00
 E= -3058.38518174669     Delta-E=       -0.000000021167 Rises=F Damp=F
 DIIS: error= 1.91D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3058.38518174669     IErMin=15 ErrMin= 1.91D-06
 ErrMax= 1.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-09 BMatP= 4.48D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-03-0.190D-02 0.156D-02 0.124D-01 0.156D-01 0.365D-02
 Coeff-Com: -0.764D-01-0.377D-01 0.625D-01 0.147D+00 0.849D-01-0.628D+00
 Coeff-Com: -0.124D+01 0.106D+01 0.160D+01
 Coeff:      0.127D-03-0.190D-02 0.156D-02 0.124D-01 0.156D-01 0.365D-02
 Coeff:     -0.764D-01-0.377D-01 0.625D-01 0.147D+00 0.849D-01-0.628D+00
 Coeff:     -0.124D+01 0.106D+01 0.160D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.73D-07 MaxDP=7.55D-05 DE=-2.12D-08 OVMax= 1.74D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.24D-07    CP:  9.90D-01  1.12D+00  9.97D-01  9.66D-01  1.16D+00
                    CP:  1.89D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.59D+00  2.63D+00  3.00D+00  3.00D+00  2.58D+00
 E= -3058.38518176849     Delta-E=       -0.000000021801 Rises=F Damp=F
 DIIS: error= 1.14D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3058.38518176849     IErMin=16 ErrMin= 1.14D-06
 ErrMax= 1.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-10 BMatP= 2.86D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.643D-05 0.124D-03-0.619D-03-0.361D-02-0.963D-03 0.207D-01
 Coeff-Com:  0.216D-01-0.262D-01-0.327D-01 0.426D-02 0.140D+00 0.185D+00
 Coeff-Com: -0.649D+00-0.313D+00 0.532D+00 0.112D+01
 Coeff:      0.643D-05 0.124D-03-0.619D-03-0.361D-02-0.963D-03 0.207D-01
 Coeff:      0.216D-01-0.262D-01-0.327D-01 0.426D-02 0.140D+00 0.185D+00
 Coeff:     -0.649D+00-0.313D+00 0.532D+00 0.112D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.00D-07 MaxDP=5.10D-05 DE=-2.18D-08 OVMax= 1.01D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.20D-07    CP:  9.90D-01  1.12D+00  9.97D-01  9.66D-01  1.16D+00
                    CP:  1.89D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
                    CP:  1.65D+00  2.91D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.72D+00
 E= -3058.38518177399     Delta-E=       -0.000000005495 Rises=F Damp=F
 DIIS: error= 7.00D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3058.38518177399     IErMin=17 ErrMin= 7.00D-07
 ErrMax= 7.00D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-10 BMatP= 9.03D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.262D-04 0.463D-03-0.578D-03-0.397D-02-0.352D-02 0.612D-02
 Coeff-Com:  0.250D-01-0.309D-02-0.234D-01-0.309D-01 0.334D-01 0.218D+00
 Coeff-Com:  0.612D-01-0.384D+00-0.193D+00 0.434D+00 0.863D+00
 Coeff:     -0.262D-04 0.463D-03-0.578D-03-0.397D-02-0.352D-02 0.612D-02
 Coeff:      0.250D-01-0.309D-02-0.234D-01-0.309D-01 0.334D-01 0.218D+00
 Coeff:      0.612D-01-0.384D+00-0.193D+00 0.434D+00 0.863D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.22D-07 MaxDP=1.19D-05 DE=-5.50D-09 OVMax= 3.36D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.84D-08    CP:  9.90D-01  1.12D+00  9.97D-01  9.66D-01  1.16D+00
                    CP:  1.89D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
                    CP:  1.67D+00  2.94D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.95D+00  1.30D+00
 E= -3058.38518177507     Delta-E=       -0.000000001078 Rises=F Damp=F
 DIIS: error= 6.04D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3058.38518177507     IErMin=18 ErrMin= 6.04D-07
 ErrMax= 6.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-10 BMatP= 3.56D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.272D-06-0.459D-04 0.127D-03 0.107D-02 0.159D-03-0.500D-02
 Coeff-Com: -0.791D-02 0.916D-02 0.818D-02-0.170D-02-0.375D-01-0.297D-01
 Coeff-Com:  0.196D+00 0.529D-01-0.173D+00-0.318D+00 0.823D-01 0.122D+01
 Coeff:     -0.272D-06-0.459D-04 0.127D-03 0.107D-02 0.159D-03-0.500D-02
 Coeff:     -0.791D-02 0.916D-02 0.818D-02-0.170D-02-0.375D-01-0.297D-01
 Coeff:      0.196D+00 0.529D-01-0.173D+00-0.318D+00 0.823D-01 0.122D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.05D-08 MaxDP=1.13D-05 DE=-1.08D-09 OVMax= 1.98D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.34D-08    CP:  9.90D-01  1.12D+00  9.97D-01  9.66D-01  1.16D+00
                    CP:  1.89D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
                    CP:  1.67D+00  2.97D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.05D+00  1.52D+00  1.58D+00
 E= -3058.38518177562     Delta-E=       -0.000000000558 Rises=F Damp=F
 DIIS: error= 5.33D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3058.38518177562     IErMin=19 ErrMin= 5.33D-07
 ErrMax= 5.33D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 2.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.117D-04-0.218D-03 0.291D-03 0.193D-02 0.165D-02-0.326D-02
 Coeff-Com: -0.117D-01 0.120D-02 0.120D-01 0.147D-01-0.201D-01-0.114D+00
 Coeff-Com: -0.299D-01 0.213D+00 0.949D-01-0.239D+00-0.488D+00 0.181D-01
 Coeff-Com:  0.155D+01
 Coeff:      0.117D-04-0.218D-03 0.291D-03 0.193D-02 0.165D-02-0.326D-02
 Coeff:     -0.117D-01 0.120D-02 0.120D-01 0.147D-01-0.201D-01-0.114D+00
 Coeff:     -0.299D-01 0.213D+00 0.949D-01-0.239D+00-0.488D+00 0.181D-01
 Coeff:      0.155D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.61D-08 MaxDP=1.45D-05 DE=-5.58D-10 OVMax= 2.14D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.23D-08    CP:  9.90D-01  1.12D+00  9.97D-01  9.67D-01  1.17D+00
                    CP:  1.89D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
                    CP:  1.68D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.15D+00  1.75D+00  2.13D+00  1.92D+00
 E= -3058.38518177609     Delta-E=       -0.000000000462 Rises=F Damp=F
 DIIS: error= 4.42D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38518177609     IErMin=20 ErrMin= 4.42D-07
 ErrMax= 4.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 1.46D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.369D-05-0.215D-04 0.287D-05-0.338D-03 0.491D-03 0.239D-02
 Coeff-Com:  0.556D-02-0.995D-02-0.176D-02 0.464D-02 0.258D-01-0.120D-01
 Coeff-Com: -0.191D+00 0.215D-01 0.189D+00 0.247D+00-0.231D+00-0.121D+01
 Coeff-Com:  0.383D+00 0.178D+01
 Coeff:      0.369D-05-0.215D-04 0.287D-05-0.338D-03 0.491D-03 0.239D-02
 Coeff:      0.556D-02-0.995D-02-0.176D-02 0.464D-02 0.258D-01-0.120D-01
 Coeff:     -0.191D+00 0.215D-01 0.189D+00 0.247D+00-0.231D+00-0.121D+01
 Coeff:      0.383D+00 0.178D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.21D-07 MaxDP=2.01D-05 DE=-4.62D-10 OVMax= 3.34D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3058.38518177709     Delta-E=       -0.000000001004 Rises=F Damp=F
 DIIS: error= 3.00D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38518177709     IErMin=20 ErrMin= 3.00D-07
 ErrMax= 3.00D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-11 BMatP= 1.05D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.848D-04-0.229D-03-0.112D-02-0.706D-03 0.275D-02 0.673D-02
 Coeff-Com: -0.192D-02-0.730D-02-0.890D-02 0.175D-01 0.888D-01 0.191D-01
 Coeff-Com: -0.172D+00-0.656D-01 0.176D+00 0.409D+00 0.476D-01-0.133D+01
 Coeff-Com: -0.118D+00 0.194D+01
 Coeff:      0.848D-04-0.229D-03-0.112D-02-0.706D-03 0.275D-02 0.673D-02
 Coeff:     -0.192D-02-0.730D-02-0.890D-02 0.175D-01 0.888D-01 0.191D-01
 Coeff:     -0.172D+00-0.656D-01 0.176D+00 0.409D+00 0.476D-01-0.133D+01
 Coeff:     -0.118D+00 0.194D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.52D-07 MaxDP=3.49D-05 DE=-1.00D-09 OVMax= 3.79D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.29D-07    CP:  1.00D+00
 E= -3058.38518177780     Delta-E=       -0.000000000711 Rises=F Damp=F
 DIIS: error= 1.43D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38518177780     IErMin=20 ErrMin= 1.43D-07
 ErrMax= 1.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-11 BMatP= 5.49D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.219D-04 0.172D-03-0.135D-03-0.807D-03-0.290D-02 0.436D-02
 Coeff-Com:  0.765D-03-0.204D-02-0.103D-01 0.165D-01 0.997D-01-0.339D-01
 Coeff-Com: -0.104D+00-0.107D+00 0.173D+00 0.647D+00-0.382D+00-0.954D+00
 Coeff-Com:  0.279D+00 0.138D+01
 Coeff:     -0.219D-04 0.172D-03-0.135D-03-0.807D-03-0.290D-02 0.436D-02
 Coeff:      0.765D-03-0.204D-02-0.103D-01 0.165D-01 0.997D-01-0.339D-01
 Coeff:     -0.104D+00-0.107D+00 0.173D+00 0.647D+00-0.382D+00-0.954D+00
 Coeff:      0.279D+00 0.138D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.26D-08 MaxDP=1.39D-05 DE=-7.11D-10 OVMax= 2.25D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.63D-08    CP:  1.00D+00  1.58D+00
 E= -3058.38518177796     Delta-E=       -0.000000000163 Rises=F Damp=F
 DIIS: error= 4.98D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3058.38518177796     IErMin=20 ErrMin= 4.98D-08
 ErrMax= 4.98D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-12 BMatP= 1.91D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.411D-04-0.106D-03 0.156D-04-0.127D-02 0.150D-02 0.158D-03
 Coeff-Com:  0.614D-03-0.591D-02-0.135D-01 0.185D-01 0.310D-01-0.115D-01
 Coeff-Com: -0.635D-01-0.696D-01 0.129D+00 0.301D+00-0.189D+00-0.547D+00
 Coeff-Com:  0.359D+00 0.106D+01
 Coeff:      0.411D-04-0.106D-03 0.156D-04-0.127D-02 0.150D-02 0.158D-03
 Coeff:      0.614D-03-0.591D-02-0.135D-01 0.185D-01 0.310D-01-0.115D-01
 Coeff:     -0.635D-01-0.696D-01 0.129D+00 0.301D+00-0.189D+00-0.547D+00
 Coeff:      0.359D+00 0.106D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.06D-08 MaxDP=3.12D-06 DE=-1.63D-10 OVMax= 8.31D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.06D-08    CP:  1.00D+00  1.78D+00  1.52D+00
 E= -3058.38518177785     Delta-E=        0.000000000118 Rises=F Damp=F
 DIIS: error= 2.39D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3058.38518177796     IErMin=20 ErrMin= 2.39D-08
 ErrMax= 2.39D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-12 BMatP= 5.77D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.251D-04 0.125D-03 0.196D-03-0.526D-03 0.443D-04 0.713D-03
 Coeff-Com: -0.882D-04-0.994D-02-0.171D-01 0.207D-01 0.215D-01 0.462D-02
 Coeff-Com: -0.697D-01-0.129D+00 0.206D+00 0.200D+00-0.253D+00-0.296D+00
 Coeff-Com:  0.347D+00 0.973D+00
 Coeff:      0.251D-04 0.125D-03 0.196D-03-0.526D-03 0.443D-04 0.713D-03
 Coeff:     -0.882D-04-0.994D-02-0.171D-01 0.207D-01 0.215D-01 0.462D-02
 Coeff:     -0.697D-01-0.129D+00 0.206D+00 0.200D+00-0.253D+00-0.296D+00
 Coeff:      0.347D+00 0.973D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.16D-08 MaxDP=2.91D-06 DE= 1.18D-10 OVMax= 2.72D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  7.95D-09    CP:  1.00D+00  1.83D+00  1.66D+00  1.26D+00
 E= -3058.38518177773     Delta-E=        0.000000000113 Rises=F Damp=F
 DIIS: error= 2.20D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3058.38518177796     IErMin=20 ErrMin= 2.20D-08
 ErrMax= 2.20D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-13 BMatP= 1.75D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.173D-03 0.488D-03-0.487D-03 0.161D-03-0.533D-04 0.147D-02
 Coeff-Com:  0.800D-03-0.104D-01-0.205D-02 0.980D-02 0.174D-01-0.303D-03
 Coeff-Com: -0.662D-01-0.281D-01 0.975D-01 0.849D-01-0.158D+00-0.207D+00
 Coeff-Com:  0.181D+00 0.108D+01
 Coeff:     -0.173D-03 0.488D-03-0.487D-03 0.161D-03-0.533D-04 0.147D-02
 Coeff:      0.800D-03-0.104D-01-0.205D-02 0.980D-02 0.174D-01-0.303D-03
 Coeff:     -0.662D-01-0.281D-01 0.975D-01 0.849D-01-0.158D+00-0.207D+00
 Coeff:      0.181D+00 0.108D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.44D-09 MaxDP=2.35D-06 DE= 1.13D-10 OVMax= 9.03D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.22D-09    CP:  1.00D+00  1.85D+00  1.71D+00  1.37D+00  1.04D+00
 E= -3058.38518177786     Delta-E=       -0.000000000124 Rises=F Damp=F
 DIIS: error= 2.06D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3058.38518177796     IErMin=20 ErrMin= 2.06D-08
 ErrMax= 2.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-13 BMatP= 4.89D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.657D-05 0.681D-04-0.210D-04-0.318D-03 0.743D-04 0.380D-02
 Coeff-Com:  0.605D-02-0.791D-02-0.760D-02-0.489D-03 0.264D-01 0.404D-01
 Coeff-Com: -0.829D-01-0.550D-01 0.108D+00 0.598D-01-0.161D+00-0.233D+00
 Coeff-Com:  0.276D+00 0.103D+01
 Coeff:     -0.657D-05 0.681D-04-0.210D-04-0.318D-03 0.743D-04 0.380D-02
 Coeff:      0.605D-02-0.791D-02-0.760D-02-0.489D-03 0.264D-01 0.404D-01
 Coeff:     -0.829D-01-0.550D-01 0.108D+00 0.598D-01-0.161D+00-0.233D+00
 Coeff:      0.276D+00 0.103D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.35D-09 MaxDP=9.27D-07 DE=-1.24D-10 OVMax= 4.67D-07

 Error on total polarization charges =  0.01430
 SCF Done:  E(UBHandHLYP) =  -3058.38518178     A.U. after   26 cycles
            NFock= 26  Conv=0.33D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 3.053477904485D+03 PE=-1.246082818673D+04 EE= 3.724955922914D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Apr 15 12:27:41 2021, MaxMem=  4294967296 cpu:     16991.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   673
 NBasis=   673 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    673 NOA=    97 NOB=    96 NVA=   576 NVB=   577

 **** Warning!!: The largest alpha MO coefficient is  0.17208103D+03


 **** Warning!!: The largest beta MO coefficient is  0.17114649D+03

 Leave Link  801 at Thu Apr 15 12:27:41 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    47.
 Will process     48 centers per pass.
 Leave Link 1101 at Thu Apr 15 12:27:46 2021, MaxMem=  4294967296 cpu:        69.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Apr 15 12:27:46 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    47.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966816.
 G2DrvN: will do    48 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     255
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Apr 15 12:49:37 2021, MaxMem=  4294967296 cpu:     20705.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=11111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965476 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat= 144 IRICut=     360 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  144 NMatS0=    144 NMatT0=    0 NMatD0=  144 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   144 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    141 vectors produced by pass  0 Test12= 1.11D-13 1.00D-09 XBig12= 1.57D+02 2.49D+00.
 AX will form   141 AO Fock derivatives at one time.
    141 vectors produced by pass  1 Test12= 1.11D-13 1.00D-09 XBig12= 1.03D+01 3.67D-01.
    141 vectors produced by pass  2 Test12= 1.11D-13 1.00D-09 XBig12= 2.69D-01 1.40D-01.
    141 vectors produced by pass  3 Test12= 1.11D-13 1.00D-09 XBig12= 3.85D-03 6.57D-03.
    141 vectors produced by pass  4 Test12= 1.11D-13 1.00D-09 XBig12= 4.41D-05 7.24D-04.
    141 vectors produced by pass  5 Test12= 1.11D-13 1.00D-09 XBig12= 4.32D-07 5.25D-05.
    120 vectors produced by pass  6 Test12= 1.11D-13 1.00D-09 XBig12= 3.87D-09 3.90D-06.
     39 vectors produced by pass  7 Test12= 1.11D-13 1.00D-09 XBig12= 4.23D-11 3.82D-07.
      3 vectors produced by pass  8 Test12= 1.11D-13 1.00D-09 XBig12= 4.04D-13 4.50D-08.
      3 vectors produced by pass  9 Test12= 1.11D-13 1.00D-09 XBig12= 1.49D-14 8.79D-09.
      2 vectors produced by pass 10 Test12= 1.11D-13 1.00D-09 XBig12= 9.56D-16 2.69D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 4.07D-15
 Solved reduced A of dimension  1013 with   144 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      229.59 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Apr 15 15:17:47 2021, MaxMem=  4294967296 cpu:    141726.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     255
 Leave Link  701 at Thu Apr 15 15:18:13 2021, MaxMem=  4294967296 cpu:       417.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Apr 15 15:18:13 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Apr 15 15:31:36 2021, MaxMem=  4294967296 cpu:     12825.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 5.46183868D+00-5.20448386D+00 3.11869291D+00
 Polarizability= 2.42546250D+02 1.83693586D+00 2.37069703D+02
                -4.03873889D+00 5.30463957D+00 2.09147878D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000004792    0.000005836   -0.000000081
      2        6          -0.000003602   -0.000005899   -0.000007201
      3        1          -0.000002202    0.000012983   -0.000001095
      4        1          -0.000004515    0.000000198   -0.000005782
      5        1          -0.000002707    0.000010821   -0.000000673
      6        6           0.000001754    0.000001751   -0.000012414
      7        1          -0.000001717    0.000003784   -0.000010438
      8        1          -0.000007406    0.000006340   -0.000033030
      9        1          -0.000000014    0.000001982   -0.000009126
     10        6           0.000004937   -0.000006514   -0.000009023
     11        1           0.000003142   -0.000002384   -0.000013109
     12        6           0.000009316    0.000008499    0.000023310
     13        7           0.000000928   -0.000005947    0.000038031
     14        1          -0.000003289   -0.000006271   -0.000003624
     15        1          -0.000016118    0.000008419   -0.000002672
     16        1          -0.000003167   -0.000000346    0.000000401
     17        8           0.000003802    0.000020466    0.000034949
     18        8          -0.000001316   -0.000009114    0.000005003
     19        1          -0.000011590    0.000001452    0.000007728
     20        6           0.000050769   -0.000009037   -0.000030701
     21        6          -0.000007955    0.000030312    0.000027267
     22        6          -0.000028151   -0.000005428   -0.000038042
     23        1           0.000126281   -0.000005912    0.000008722
     24        1           0.000002731   -0.000012134    0.000007084
     25        1          -0.000075805    0.000002713    0.000087852
     26        6          -0.000019743   -0.000050846    0.000009465
     27        1           0.000042219    0.000041496    0.000049190
     28        1           0.000003983    0.000000289    0.000000171
     29        1          -0.000014370   -0.000007107    0.000048666
     30        1           0.000026706   -0.000040192   -0.000078132
     31        7          -0.000003641   -0.000022581   -0.000069298
     32        1          -0.000090310    0.000040828   -0.000092934
     33        1           0.000020309    0.000038980   -0.000009856
     34        6           0.000073599   -0.000044827    0.000085418
     35        1          -0.000011606    0.000070198    0.000108255
     36        8           0.000049279    0.000026872   -0.000075742
     37        8          -0.000047248   -0.000008338    0.000043781
     38        1          -0.000093433   -0.000073995   -0.000023683
     39        1          -0.000008444    0.000022854   -0.000011546
     40       29           0.000010892    0.000014923   -0.000000220
     41       17          -0.000015174    0.000000530   -0.000010442
     42        8           0.000009728   -0.000052718    0.000014999
     43        8           0.000019768   -0.000012343   -0.000030006
     44        1          -0.000005517   -0.000006990   -0.000005847
     45        1           0.000002815    0.000017105    0.000013126
     46        1           0.000007475    0.000023649   -0.000008440
     47        1           0.000013397   -0.000024360   -0.000020261
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000126281 RMS     0.000033470
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Apr 15 15:31:37 2021, MaxMem=  4294967296 cpu:         9.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000403286 RMS     0.000051617
 Search for a local minimum.
 Step number   8 out of a maximum of  282
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .51617D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.06D-04 DEPred=-1.17D-04 R= 9.05D-01
 TightC=F SS=  1.41D+00  RLast= 2.80D-01 DXNew= 8.4853D-01 8.4146D-01
 Trust test= 9.05D-01 RLast= 2.80D-01 DXMaxT set to 8.41D-01
 ITU=  1  1  0  0  0  0  0  0
     Eigenvalues ---    0.00032   0.00057   0.00089   0.00113   0.00134
     Eigenvalues ---    0.00155   0.00172   0.00202   0.00216   0.00247
     Eigenvalues ---    0.00265   0.00283   0.00312   0.00374   0.00391
     Eigenvalues ---    0.00440   0.00549   0.00810   0.00941   0.01084
     Eigenvalues ---    0.01155   0.01360   0.01489   0.01627   0.01911
     Eigenvalues ---    0.01965   0.01996   0.02364   0.02753   0.02780
     Eigenvalues ---    0.02990   0.03202   0.03246   0.03328   0.03686
     Eigenvalues ---    0.03815   0.03938   0.04348   0.04420   0.04456
     Eigenvalues ---    0.04624   0.04652   0.04689   0.04717   0.04731
     Eigenvalues ---    0.04753   0.04794   0.04852   0.04888   0.04940
     Eigenvalues ---    0.04962   0.05033   0.05061   0.05183   0.05230
     Eigenvalues ---    0.05360   0.05483   0.05577   0.05915   0.06120
     Eigenvalues ---    0.06561   0.06794   0.07661   0.08880   0.09044
     Eigenvalues ---    0.09757   0.11115   0.12734   0.12757   0.13063
     Eigenvalues ---    0.13128   0.13229   0.13564   0.13630   0.14324
     Eigenvalues ---    0.14643   0.15338   0.15390   0.15446   0.15714
     Eigenvalues ---    0.15786   0.15977   0.16014   0.16935   0.18070
     Eigenvalues ---    0.19104   0.19215   0.19474   0.20218   0.20275
     Eigenvalues ---    0.21664   0.22544   0.24592   0.25830   0.27598
     Eigenvalues ---    0.28911   0.30256   0.30843   0.31470   0.31524
     Eigenvalues ---    0.31872   0.32405   0.33854   0.34339   0.35041
     Eigenvalues ---    0.35087   0.35206   0.35230   0.35319   0.35365
     Eigenvalues ---    0.35385   0.35474   0.35595   0.35621   0.35938
     Eigenvalues ---    0.36225   0.36349   0.36410   0.36460   0.36494
     Eigenvalues ---    0.45173   0.45658   0.46556   0.47317   0.48186
     Eigenvalues ---    0.50016   0.51155   0.55011   0.55035   0.55428
     Eigenvalues ---    0.57090   0.57220   0.57465   0.80461   0.86688
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6    5
 RFO step:  Lambda=-2.30346225D-06.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  4.35D-04 SmlDif=  1.00D-05
 RMS Error=  0.2508082314D-03 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.82673    0.14668    0.03855   -0.01196
 Iteration  1 RMS(Cart)=  0.01176225 RMS(Int)=  0.00004899
 Iteration  2 RMS(Cart)=  0.00006504 RMS(Int)=  0.00002056
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002056
 ITry= 1 IFail=0 DXMaxC= 5.93D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88090  -0.00001  -0.00002  -0.00002  -0.00004   2.88086
    R2        2.04804  -0.00001  -0.00002  -0.00004  -0.00006   2.04799
    R3        2.05289   0.00001   0.00000   0.00003   0.00003   2.05292
    R4        2.04979   0.00000   0.00001   0.00000   0.00001   2.04980
    R5        2.88605   0.00001   0.00001   0.00005   0.00006   2.88611
    R6        2.92520  -0.00003   0.00002  -0.00007  -0.00006   2.92515
    R7        2.05432  -0.00001   0.00000   0.00009   0.00009   2.05441
    R8        2.05373   0.00000  -0.00001   0.00001   0.00000   2.05374
    R9        2.05120   0.00001  -0.00001   0.00001   0.00000   2.05120
   R10        2.04971   0.00000   0.00000  -0.00001  -0.00001   2.04970
   R11        2.85085   0.00001   0.00004   0.00003   0.00007   2.85093
   R12        2.78336  -0.00003   0.00008  -0.00006   0.00002   2.78338
   R13        2.05052   0.00000   0.00000   0.00000  -0.00001   2.05051
   R14        2.29933   0.00004  -0.00002  -0.00005  -0.00007   2.29926
   R15        2.45163   0.00001   0.00002   0.00007   0.00009   2.45172
   R16        1.90228   0.00002  -0.00001   0.00005   0.00005   1.90232
   R17        1.90626  -0.00001  -0.00002  -0.00006  -0.00008   1.90618
   R18        3.87375   0.00000  -0.00042   0.00008  -0.00033   3.87342
   R19        3.86230  -0.00001   0.00034  -0.00035  -0.00001   3.86229
   R20        1.81659  -0.00001   0.00000  -0.00004  -0.00004   1.81655
   R21        2.92143   0.00000   0.00018  -0.00016   0.00002   2.92144
   R22        2.81811  -0.00017  -0.00006  -0.00014  -0.00020   2.81791
   R23        2.86232  -0.00002  -0.00033   0.00036   0.00003   2.86235
   R24        2.04641  -0.00007  -0.00011   0.00000  -0.00011   2.04630
   R25        2.88108  -0.00002  -0.00020   0.00008  -0.00012   2.88096
   R26        2.88061  -0.00010   0.00009  -0.00028  -0.00019   2.88042
   R27        2.05610   0.00005   0.00004   0.00008   0.00012   2.05622
   R28        2.05176   0.00002  -0.00009   0.00006  -0.00002   2.05174
   R29        2.04802   0.00000   0.00002   0.00001   0.00004   2.04806
   R30        2.05238  -0.00001  -0.00010   0.00008  -0.00002   2.05235
   R31        2.04824   0.00000   0.00000  -0.00001  -0.00001   2.04823
   R32        2.05090   0.00005  -0.00004  -0.00004  -0.00008   2.05081
   R33        2.05209   0.00002   0.00003  -0.00014  -0.00010   2.05199
   R34        1.91715  -0.00013  -0.00001  -0.00014  -0.00015   1.91700
   R35        1.91795  -0.00004  -0.00005  -0.00003  -0.00008   1.91786
   R36        1.92116   0.00001  -0.00002  -0.00003  -0.00005   1.92111
   R37        2.45700   0.00013   0.00023  -0.00013   0.00008   2.45708
   R38        2.28029   0.00004  -0.00007   0.00008   0.00003   2.28031
   R39        1.81128  -0.00001   0.00008  -0.00012  -0.00004   1.81124
   R40        4.42333   0.00005  -0.00379   0.00452   0.00070   4.42403
   R41        3.93887  -0.00005  -0.00113   0.00103  -0.00007   3.93880
   R42        4.30885   0.00000   0.00007  -0.00035  -0.00027   4.30858
   R43        4.42207   0.00001  -0.00162   0.00135  -0.00026   4.42181
   R44        4.37639  -0.00001   0.00009  -0.00092  -0.00083   4.37556
   R45        1.80385   0.00002   0.00008  -0.00010  -0.00003   1.80383
   R46        1.80344   0.00000  -0.00001   0.00000  -0.00001   1.80343
   R47        1.80344  -0.00002   0.00003  -0.00009  -0.00006   1.80338
   R48        1.80296   0.00001  -0.00001   0.00000  -0.00001   1.80295
    A1        1.96665  -0.00001   0.00004  -0.00004   0.00000   1.96665
    A2        1.94487   0.00000  -0.00007  -0.00010  -0.00017   1.94471
    A3        1.90096   0.00000  -0.00002  -0.00001  -0.00003   1.90093
    A4        1.88840   0.00000   0.00007  -0.00002   0.00005   1.88846
    A5        1.87704   0.00001  -0.00001   0.00013   0.00012   1.87715
    A6        1.88297   0.00000  -0.00001   0.00004   0.00004   1.88300
    A7        1.91617  -0.00001  -0.00009  -0.00013  -0.00022   1.91595
    A8        1.98089   0.00001   0.00011   0.00001   0.00013   1.98102
    A9        1.89268   0.00000   0.00006   0.00004   0.00010   1.89278
   A10        1.91115  -0.00001  -0.00003   0.00001  -0.00002   1.91112
   A11        1.90344   0.00001   0.00001   0.00012   0.00013   1.90357
   A12        1.85739   0.00000  -0.00007  -0.00004  -0.00010   1.85729
   A13        1.93052   0.00001  -0.00004  -0.00009  -0.00013   1.93039
   A14        1.98021   0.00001   0.00005   0.00017   0.00023   1.98044
   A15        1.91157  -0.00001   0.00000  -0.00004  -0.00004   1.91153
   A16        1.88274  -0.00001  -0.00004  -0.00011  -0.00016   1.88258
   A17        1.88603   0.00000  -0.00001   0.00000  -0.00001   1.88602
   A18        1.86958   0.00000   0.00004   0.00007   0.00011   1.86968
   A19        1.96871   0.00002   0.00007   0.00008   0.00015   1.96886
   A20        1.93166   0.00000   0.00000  -0.00007  -0.00007   1.93159
   A21        1.89962  -0.00002   0.00002  -0.00019  -0.00017   1.89945
   A22        1.85111  -0.00002   0.00013   0.00030   0.00043   1.85154
   A23        1.87443   0.00001  -0.00010  -0.00006  -0.00016   1.87427
   A24        1.93770   0.00001  -0.00014  -0.00004  -0.00018   1.93751
   A25        2.13437   0.00002   0.00004   0.00024   0.00027   2.13464
   A26        2.01261  -0.00003  -0.00003  -0.00024  -0.00027   2.01234
   A27        2.13615   0.00002  -0.00001   0.00001   0.00000   2.13615
   A28        1.93733  -0.00001   0.00007  -0.00019  -0.00012   1.93721
   A29        1.93112  -0.00001  -0.00003   0.00010   0.00007   1.93119
   A30        1.95926   0.00003   0.00026   0.00051   0.00077   1.96003
   A31        1.85881   0.00000  -0.00004  -0.00025  -0.00029   1.85851
   A32        1.93067   0.00001  -0.00063  -0.00069  -0.00132   1.92935
   A33        1.84181  -0.00002   0.00036   0.00051   0.00087   1.84269
   A34        2.00010  -0.00002  -0.00009   0.00000  -0.00009   2.00001
   A35        1.93118   0.00001   0.00000   0.00004   0.00004   1.93122
   A36        1.92769   0.00000  -0.00081   0.00024  -0.00057   1.92712
   A37        1.97928   0.00007   0.00070  -0.00047   0.00023   1.97950
   A38        1.91158   0.00000   0.00014   0.00063   0.00078   1.91236
   A39        1.85916  -0.00019   0.00019  -0.00112  -0.00093   1.85823
   A40        1.86239   0.00002   0.00087  -0.00091  -0.00005   1.86234
   A41        1.91967   0.00009  -0.00108   0.00155   0.00047   1.92015
   A42        1.94457   0.00008   0.00034  -0.00009   0.00025   1.94482
   A43        1.97606  -0.00010   0.00024  -0.00074  -0.00050   1.97556
   A44        1.81915   0.00003  -0.00028   0.00072   0.00044   1.81960
   A45        1.94691  -0.00001  -0.00010  -0.00040  -0.00050   1.94641
   A46        1.87031  -0.00001  -0.00032   0.00076   0.00044   1.87075
   A47        1.89877   0.00001   0.00007  -0.00008  -0.00001   1.89876
   A48        1.95392   0.00009  -0.00004   0.00042   0.00038   1.95430
   A49        1.89969   0.00001  -0.00014   0.00015   0.00001   1.89970
   A50        1.95933  -0.00015  -0.00001  -0.00088  -0.00089   1.95844
   A51        1.87510  -0.00006   0.00008   0.00008   0.00016   1.87525
   A52        1.90626   0.00006   0.00005   0.00033   0.00038   1.90664
   A53        1.86552   0.00006   0.00008  -0.00008  -0.00001   1.86552
   A54        1.90114   0.00001  -0.00010   0.00031   0.00021   1.90135
   A55        1.97252  -0.00002   0.00043   0.00004   0.00047   1.97299
   A56        1.95169  -0.00007  -0.00007  -0.00067  -0.00073   1.95096
   A57        1.86638   0.00001  -0.00012   0.00044   0.00032   1.86670
   A58        1.87908   0.00001  -0.00008  -0.00002  -0.00011   1.87898
   A59        1.88893   0.00006  -0.00009  -0.00005  -0.00014   1.88879
   A60        1.93786  -0.00003  -0.00021   0.00010  -0.00011   1.93775
   A61        1.95094   0.00001   0.00099  -0.00083   0.00016   1.95111
   A62        1.93989  -0.00002  -0.00036  -0.00004  -0.00040   1.93949
   A63        1.87046   0.00002  -0.00042   0.00063   0.00021   1.87067
   A64        1.89438   0.00001  -0.00016   0.00023   0.00007   1.89444
   A65        1.86710   0.00001   0.00013  -0.00003   0.00010   1.86720
   A66        2.07632   0.00040  -0.00045   0.00113   0.00064   2.07696
   A67        2.09296  -0.00037   0.00042  -0.00110  -0.00073   2.09223
   A68        2.11346  -0.00004   0.00004  -0.00005   0.00007   2.11354
   A69        2.00097   0.00013  -0.00087   0.00095   0.00007   2.00104
   A70        2.02141  -0.00011  -0.00220  -0.00136  -0.00352   2.01789
   A71        2.20078  -0.00002   0.00327   0.00040   0.00365   2.20443
   A72        2.38259   0.00015  -0.00091   0.00397   0.00327   2.38586
   A73        1.39801   0.00000   0.00011   0.00032   0.00043   1.39844
   A74        1.69265  -0.00003  -0.00042  -0.00143  -0.00184   1.69082
   A75        1.51655   0.00005   0.00175   0.00024   0.00196   1.51851
   A76        1.65433   0.00002  -0.00146   0.00071  -0.00074   1.65360
   A77        1.54743   0.00003  -0.00017   0.00187   0.00174   1.54917
   A78        1.49350  -0.00001  -0.00052  -0.00217  -0.00270   1.49080
   A79        1.52391  -0.00002  -0.00015  -0.00275  -0.00291   1.52100
   A80        1.64505  -0.00001   0.00047  -0.00077  -0.00033   1.64472
   A81        1.60010  -0.00008  -0.00177  -0.00046  -0.00215   1.59795
   A82        1.48717   0.00001   0.00134  -0.00121   0.00009   1.48726
   A83        1.64304   0.00002   0.00103   0.00138   0.00240   1.64544
   A84        1.62518   0.00001  -0.00029   0.00367   0.00338   1.62856
   A85        2.04077   0.00003  -0.00007   0.00027   0.00027   2.04104
   A86        1.98408   0.00003   0.00158   0.00112   0.00269   1.98677
   A87        1.85371  -0.00004   0.00006  -0.00026  -0.00021   1.85350
   A88        1.96549   0.00001   0.00033   0.00432   0.00464   1.97013
   A89        2.13955   0.00001  -0.00106   0.00024  -0.00084   2.13871
   A90        1.85593  -0.00001   0.00010  -0.00017  -0.00010   1.85583
   A91        2.16347   0.00003   0.00093   0.00069   0.00171   2.16518
   A92        2.94545   0.00004  -0.00006   0.00219   0.00216   2.94761
   A93        3.09067  -0.00003  -0.00031  -0.00111  -0.00141   3.08925
   A94        3.17089   0.00007   0.00029   0.00095   0.00122   3.17211
   A95        3.13111  -0.00003   0.00011   0.00004   0.00019   3.13131
   A96        3.14445  -0.00001  -0.00041   0.00077   0.00036   3.14481
   A97        3.01011  -0.00004  -0.00073  -0.00516  -0.00589   3.00422
    D1       -3.00266  -0.00001  -0.00006   0.00014   0.00008  -3.00257
    D2        1.13542   0.00000  -0.00003   0.00022   0.00019   1.13560
    D3       -0.92458   0.00000  -0.00006   0.00023   0.00017  -0.92440
    D4        1.15388  -0.00001  -0.00013   0.00026   0.00014   1.15401
    D5       -0.99124   0.00000  -0.00010   0.00034   0.00024  -0.99099
    D6       -3.05123   0.00000  -0.00013   0.00035   0.00023  -3.05100
    D7       -0.92135  -0.00001  -0.00006   0.00027   0.00021  -0.92114
    D8       -3.06646   0.00000  -0.00004   0.00035   0.00032  -3.06615
    D9        1.15673   0.00000  -0.00006   0.00037   0.00030   1.15703
   D10       -1.04286   0.00000   0.00064   0.00032   0.00096  -1.04190
   D11        3.12193   0.00001   0.00069   0.00041   0.00110   3.12304
   D12        1.03408   0.00000   0.00060   0.00024   0.00084   1.03492
   D13        1.14288   0.00000   0.00070   0.00026   0.00096   1.14384
   D14       -0.97551   0.00001   0.00075   0.00035   0.00109  -0.97441
   D15       -3.06336   0.00000   0.00066   0.00018   0.00084  -3.06253
   D16       -3.11432   0.00000   0.00061   0.00028   0.00089  -3.11343
   D17        1.05048   0.00000   0.00066   0.00037   0.00103   1.05151
   D18       -1.03738   0.00000   0.00057   0.00020   0.00077  -1.03661
   D19       -0.83600  -0.00002  -0.00019  -0.00140  -0.00160  -0.83759
   D20       -2.90676  -0.00001  -0.00041  -0.00179  -0.00220  -2.90896
   D21        1.24243   0.00000  -0.00026  -0.00156  -0.00181   1.24062
   D22       -2.98387  -0.00001  -0.00014  -0.00125  -0.00139  -2.98526
   D23        1.22855   0.00000  -0.00035  -0.00163  -0.00199   1.22656
   D24       -0.90545   0.00000  -0.00020  -0.00140  -0.00160  -0.90705
   D25        1.24431  -0.00001  -0.00010  -0.00137  -0.00147   1.24284
   D26       -0.82646   0.00000  -0.00031  -0.00176  -0.00207  -0.82852
   D27       -2.96045   0.00000  -0.00016  -0.00153  -0.00168  -2.96214
   D28       -1.74036  -0.00002  -0.00065  -0.00125  -0.00190  -1.74227
   D29        1.41176  -0.00001  -0.00066  -0.00113  -0.00178   1.40997
   D30        0.37679  -0.00001  -0.00052  -0.00109  -0.00161   0.37518
   D31       -2.75428   0.00000  -0.00052  -0.00097  -0.00149  -2.75577
   D32        2.44983  -0.00001  -0.00066  -0.00102  -0.00168   2.44815
   D33       -0.68124   0.00000  -0.00067  -0.00089  -0.00156  -0.68280
   D34       -0.42172   0.00002   0.00198   0.00480   0.00678  -0.41493
   D35       -2.48154   0.00003   0.00200   0.00517   0.00717  -2.47436
   D36        1.74913   0.00004   0.00140   0.00414   0.00553   1.75466
   D37       -2.56253   0.00000   0.00181   0.00456   0.00637  -2.55616
   D38        1.66084   0.00001   0.00183   0.00493   0.00676   1.66760
   D39       -0.39168   0.00002   0.00123   0.00389   0.00512  -0.38656
   D40        1.68986  -0.00001   0.00192   0.00448   0.00640   1.69626
   D41       -0.36996   0.00000   0.00194   0.00485   0.00679  -0.36317
   D42       -2.42248   0.00002   0.00134   0.00381   0.00515  -2.41733
   D43       -0.16234   0.00000  -0.00052  -0.00231  -0.00283  -0.16517
   D44        2.96798  -0.00002  -0.00051  -0.00244  -0.00296   2.96503
   D45       -3.12749  -0.00001   0.00009  -0.00044  -0.00035  -3.12784
   D46        0.02464   0.00000   0.00008  -0.00032  -0.00023   0.02441
   D47        0.27312  -0.00001  -0.00122  -0.00401  -0.00523   0.26789
   D48       -2.87133   0.00000  -0.00081  -0.00479  -0.00560  -2.87692
   D49        1.77484  -0.00003  -0.00206  -0.00627  -0.00833   1.76651
   D50       -1.23527   0.00001  -0.00133  -0.00111  -0.00244  -1.23771
   D51        2.44765   0.00000  -0.00141  -0.00440  -0.00582   2.44183
   D52       -0.69680   0.00001  -0.00100  -0.00518  -0.00618  -0.70298
   D53       -2.33382  -0.00002  -0.00225  -0.00666  -0.00892  -2.34273
   D54        0.93925   0.00002  -0.00152  -0.00150  -0.00303   0.93623
   D55       -1.83182  -0.00001  -0.00157  -0.00475  -0.00632  -1.83814
   D56        1.30692   0.00000  -0.00116  -0.00552  -0.00668   1.30024
   D57       -0.33010  -0.00002  -0.00241  -0.00701  -0.00942  -0.33952
   D58        2.94297   0.00002  -0.00168  -0.00185  -0.00353   2.93945
   D59       -0.06864   0.00001   0.00097   0.00351   0.00448  -0.06416
   D60        3.08344   0.00004   0.00087   0.00346   0.00429   3.08772
   D61       -1.59774  -0.00004  -0.00089   0.00291   0.00205  -1.59568
   D62        1.59528   0.00003  -0.00049   0.00470   0.00422   1.59950
   D63        2.97082   0.00008  -0.00148  -0.00416  -0.00564   2.96518
   D64       -1.10107   0.00004  -0.00114  -0.00538  -0.00652  -1.10760
   D65        0.95948   0.00003  -0.00111  -0.00541  -0.00652   0.95296
   D66       -1.22707  -0.00011  -0.00135  -0.00573  -0.00708  -1.23414
   D67        0.98423  -0.00015  -0.00100  -0.00695  -0.00796   0.97627
   D68        3.04478  -0.00016  -0.00097  -0.00698  -0.00795   3.03683
   D69        0.92455   0.00005  -0.00215  -0.00357  -0.00571   0.91884
   D70        3.13584   0.00002  -0.00180  -0.00479  -0.00659   3.12925
   D71       -1.08679   0.00000  -0.00177  -0.00482  -0.00659  -1.09338
   D72       -0.72489   0.00001  -0.00040  -0.00572  -0.00611  -0.73100
   D73       -2.81262  -0.00001  -0.00039  -0.00602  -0.00641  -2.81903
   D74        1.38573  -0.00002  -0.00098  -0.00539  -0.00637   1.37935
   D75       -2.88139   0.00004  -0.00089  -0.00457  -0.00545  -2.88684
   D76        1.31406   0.00002  -0.00088  -0.00487  -0.00575   1.30832
   D77       -0.77078   0.00002  -0.00147  -0.00424  -0.00571  -0.77649
   D78        1.35152   0.00002  -0.00016  -0.00536  -0.00552   1.34600
   D79       -0.73621   0.00000  -0.00015  -0.00567  -0.00581  -0.74202
   D80       -2.82105   0.00000  -0.00074  -0.00504  -0.00578  -2.82683
   D81        1.37569   0.00005   0.00235  -0.00408  -0.00173   1.37396
   D82       -1.73430   0.00008   0.00218  -0.00348  -0.00130  -1.73560
   D83       -2.78343  -0.00004   0.00190  -0.00484  -0.00294  -2.78637
   D84        0.38976  -0.00001   0.00173  -0.00424  -0.00251   0.38726
   D85       -0.77147  -0.00007   0.00248  -0.00574  -0.00326  -0.77474
   D86        2.40172  -0.00004   0.00231  -0.00514  -0.00283   2.39888
   D87       -0.89226  -0.00010  -0.00565  -0.00201  -0.00766  -0.89992
   D88       -2.96245  -0.00008  -0.00563  -0.00246  -0.00809  -2.97054
   D89        1.25912  -0.00008  -0.00563  -0.00192  -0.00755   1.25157
   D90       -3.11939  -0.00002  -0.00617  -0.00062  -0.00678  -3.12618
   D91        1.09360   0.00000  -0.00615  -0.00107  -0.00722   1.08639
   D92       -0.96802   0.00000  -0.00614  -0.00053  -0.00667  -0.97469
   D93        1.08729  -0.00002  -0.00599  -0.00076  -0.00676   1.08053
   D94       -0.98290   0.00000  -0.00597  -0.00122  -0.00719  -0.99009
   D95       -3.04452   0.00000  -0.00597  -0.00068  -0.00665  -3.05117
   D96        3.07281  -0.00001  -0.00481  -0.00499  -0.00980   3.06301
   D97        1.00106  -0.00002  -0.00486  -0.00578  -0.01063   0.99043
   D98       -1.13567  -0.00004  -0.00502  -0.00523  -0.01025  -1.14591
   D99       -1.00032   0.00000  -0.00424  -0.00605  -0.01029  -1.01061
   D100      -3.07207  -0.00001  -0.00428  -0.00683  -0.01112  -3.08319
   D101       1.07438  -0.00002  -0.00444  -0.00629  -0.01073   1.06365
   D102       1.05917  -0.00001  -0.00465  -0.00541  -0.01005   1.04911
   D103      -1.01258  -0.00001  -0.00469  -0.00619  -0.01088  -1.02347
   D104       3.13387  -0.00003  -0.00485  -0.00564  -0.01050   3.12337
   D105       0.09907   0.00008   0.00429   0.00140   0.00569   0.10477
   D106      -2.70042   0.00006   0.00301   0.00134   0.00435  -2.69607
   D107      -3.07450   0.00004   0.00448   0.00077   0.00524  -3.06926
   D108       0.40919   0.00002   0.00320   0.00071   0.00390   0.41309
   D109      -3.10355  -0.00006   0.00388  -0.01009  -0.00619  -3.10974
   D110       0.07033  -0.00004   0.00371  -0.00950  -0.00577   0.06456
   D111      -0.20951   0.00003  -0.00783   0.00681  -0.00106  -0.21057
   D112      -2.96419  -0.00002  -0.00820   0.00669  -0.00152  -2.96571
   D113       0.94343   0.00001  -0.00754   0.00797   0.00044   0.94388
   D114      -2.19478   0.00000  -0.00795   0.00875   0.00081  -2.19397
   D115      -0.54933   0.00001  -0.00706   0.01008   0.00304  -0.54629
   D116       2.46912  -0.00002  -0.00771   0.00508  -0.00262   2.46650
   D117      -2.34368  -0.00003   0.00115  -0.00413  -0.00299  -2.34667
   D118       1.76872  -0.00003  -0.00039  -0.00501  -0.00540   1.76332
   D119      -0.94218  -0.00003   0.00116  -0.00373  -0.00259  -0.94477
   D120      -3.11296  -0.00003  -0.00038  -0.00462  -0.00500  -3.11796
   D121       0.60291   0.00001   0.00112  -0.00188  -0.00076   0.60215
   D122      -1.56788   0.00001  -0.00042  -0.00277  -0.00317  -1.57105
   D123       2.25031   0.00000   0.00146  -0.00264  -0.00117   2.24914
   D124       0.07952   0.00000  -0.00008  -0.00353  -0.00358   0.07595
   D125       2.12016  -0.00003  -0.00012   0.00036   0.00034   2.12050
   D126      -0.13139  -0.00001   0.00069  -0.00460  -0.00384  -0.13524
   D127      -0.05369   0.00000  -0.00143  -0.00085  -0.00228  -0.05597
   D128      -2.30524   0.00002  -0.00063  -0.00580  -0.00646  -2.31170
   D129      -1.83052   0.00002  -0.00087   0.00398   0.00311  -1.82742
   D130       2.20299   0.00001  -0.00026  -0.00098  -0.00125   2.20175
   D131       3.05944   0.00002  -0.00102   0.00396   0.00290   3.06234
   D132       0.80977   0.00002  -0.00042  -0.00101  -0.00145   0.80833
   D133       1.50818  -0.00001  -0.00085   0.00180   0.00092   1.50910
   D134      -0.74149  -0.00002  -0.00025  -0.00317  -0.00343  -0.74492
   D135      -0.13267   0.00000  -0.00139   0.00292   0.00151  -0.13115
   D136      -2.38233  -0.00001  -0.00079  -0.00204  -0.00284  -2.38517
   D137      -0.37077  -0.00005   0.00346  -0.00397  -0.00049  -0.37127
   D138       1.86465  -0.00002   0.00564  -0.00246   0.00319   1.86784
         Item               Value     Threshold  Converged?
 Maximum Force            0.000403     0.000450     YES
 RMS     Force            0.000052     0.000300     YES
 Maximum Displacement     0.059319     0.001800     NO 
 RMS     Displacement     0.011764     0.001200     NO 
 Predicted change in Energy=-7.450545D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Apr 15 15:31:38 2021, MaxMem=  4294967296 cpu:        10.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.704391   -1.492393    1.083175
      2          6           0       -4.055005   -0.170508    0.689517
      3          1           0       -3.979423   -2.244689    1.371242
      4          1           0       -5.307560   -1.894635    0.274123
      5          1           0       -5.356757   -1.324263    1.933313
      6          6           0       -5.131253    0.894332    0.488667
      7          1           0       -5.824767    0.594551   -0.292541
      8          1           0       -4.731764    1.868148    0.223545
      9          1           0       -5.693563    1.019229    1.407736
     10          6           0       -3.180159   -0.267528   -0.583782
     11          1           0       -3.393254    0.140713    1.493949
     12          6           0       -2.231249   -1.439985   -0.553409
     13          7           0       -2.340281    0.933537   -0.730347
     14          1           0       -3.827849   -0.396787   -1.444709
     15          1           0       -2.743284    1.717049   -0.243443
     16          1           0       -2.271726    1.203516   -1.699834
     17          8           0       -1.056962   -1.318684   -0.258902
     18          8           0       -2.752556   -2.583626   -0.875218
     19          1           0       -2.095097   -3.282889   -0.821971
     20          6           0        3.536254   -1.151411    0.840046
     21          6           0        4.764608   -0.359788    0.335589
     22          6           0        5.245344   -0.878582   -1.014952
     23          1           0        5.395027   -1.953920   -1.007185
     24          1           0        6.199266   -0.419442   -1.246934
     25          1           0        4.565409   -0.617661   -1.820638
     26          6           0        4.537160    1.147129    0.306970
     27          1           0        5.543781   -0.582926    1.061588
     28          1           0        5.460853    1.636958    0.021239
     29          1           0        4.249783    1.551775    1.272078
     30          1           0        3.778366    1.426405   -0.417834
     31          7           0        3.234726   -0.796646    2.256670
     32          1           0        4.086253   -0.727101    2.803603
     33          1           0        2.647875   -1.494079    2.702979
     34          6           0        2.274499   -0.872797    0.049705
     35          1           0        3.756670   -2.211488    0.824809
     36          8           0        2.113488   -1.449241   -1.104589
     37          8           0        1.454069   -0.099636    0.480074
     38          1           0        2.788545   -2.091879   -1.328135
     39          1           0        2.739687    0.089367    2.315081
     40         29           0       -0.412800    0.615262   -0.109953
     41         17           0        0.199703    2.807954    0.013906
     42          8           0        0.150188    0.404294   -2.371317
     43          8           0       -0.952033    0.499866    2.138870
     44          1           0       -0.707737    1.287046    2.619874
     45          1           0       -0.703114   -0.238800    2.689033
     46          1           0        0.715047   -0.327231   -2.609977
     47          1           0        0.554525    1.184988   -2.742508
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524483   0.000000
     3  H    1.083748   2.184649   0.000000
     4  H    1.086359   2.171188   1.757884   0.000000
     5  H    1.084705   2.138396   1.749331   1.755180   0.000000
     6  C    2.496419   1.527264   3.458195   2.802758   2.657070
     7  H    2.739192   2.163749   3.772897   2.604738   2.975787
     8  H    3.468854   2.198011   4.335741   3.806919   3.674971
     9  H    2.718832   2.148531   3.686838   3.150346   2.425207
    10  C    2.569498   1.547921   2.893114   2.812350   3.491423
    11  H    2.134210   1.087145   2.459430   3.048800   2.488884
    12  C    2.966072   2.546080   2.721753   3.217950   3.995745
    13  N    3.842267   2.484997   4.147841   4.220457   4.614312
    14  H    2.891172   2.158176   3.371542   2.717991   3.822146
    15  H    3.988279   2.480705   4.453158   4.459556   4.562684
    16  H    4.575032   3.282838   4.923196   4.765641   5.395076
    17  O    3.890384   3.347547   3.472123   4.322432   4.826394
    18  O    2.972499   3.157200   2.581989   2.885089   4.031837
    19  H    3.693761   3.976525   3.072252   3.667232   4.697471
    20  C    8.251279   7.655850   7.613332   8.893013   8.961627
    21  C    9.565752   8.828740   9.004637  10.188625  10.291985
    22  C   10.187057   9.481723   9.625825  10.679787  11.013421
    23  H   10.323800   9.765370   9.675834  10.779175  11.164401
    24  H   11.201356  10.438481  10.667337  11.700293  12.019748
    25  H    9.753280   8.989570   9.265499  10.173210  10.632066
    26  C    9.642397   8.701023   9.228721  10.303975  10.326779
    27  H   10.288470   9.614844   9.672061  10.958662  10.960439
    28  H   10.688907   9.709021  10.296043  11.335555  11.377414
    29  H    9.459380   8.501479   9.063267  10.208646  10.049600
    30  H    9.095580   8.070815   8.767041   9.698565   9.825708
    31  N    8.055479   7.482526   7.411124   8.837801   8.613741
    32  H    8.990048   8.429664   8.331258   9.798220   9.501813
    33  H    7.528584   7.122813   6.801324   8.327588   8.043342
    34  C    7.082151   6.400406   6.537591   7.653897   7.873238
    35  H    8.495493   8.075034   7.755438   9.086468   9.223367
    36  O    7.160422   6.550136   6.624654   7.561162   8.065298
    37  O    6.342723   5.513509   5.909168   6.998861   7.070995
    38  H    7.894168   7.388962   7.288030   8.255486   8.807509
    39  H    7.709336   6.991269   7.175311   8.535804   8.227789
    40  Cu   4.927830   3.810806   4.805627   5.514142   5.690290
    41  Cl   6.609573   5.237387   6.696018   7.246516   7.185652
    42  O    6.252829   5.232853   6.170701   6.486173   7.200291
    43  O    4.377645   3.489764   4.157754   5.308627   4.771928
    44  H    5.104896   4.129763   4.973546   6.064982   5.376215
    45  H    4.490044   3.903576   4.061326   5.456602   4.837948
    46  H    6.660877   5.802122   6.447077   6.859051   7.648684
    47  H    7.032809   5.904569   7.017286   7.276550   7.943733
                    6          7          8          9         10
     6  C    0.000000
     7  H    1.086791   0.000000
     8  H    1.085448   1.755861   0.000000
     9  H    1.084656   1.757415   1.745859   0.000000
    10  C    2.511341   2.796775   2.760501   3.455298   0.000000
    11  H    2.144569   3.051191   2.527759   2.463868   2.128153
    12  C    3.865875   4.137724   4.219002   4.677760   1.508645
    13  N    3.045826   3.528204   2.739087   3.977843   1.472900
    14  H    2.665294   2.509566   2.954669   3.690858   1.085083
    15  H    2.629685   3.279931   2.048161   3.452171   2.060397
    16  H    3.614142   3.869807   3.192634   4.626004   2.057861
    17  O    4.696398   5.137467   4.888029   5.453585   2.391327
    18  O    4.428835   4.458565   4.994281   5.180924   2.373203
    19  H    5.327776   5.406041   5.880332   6.035625   3.213487
    20  C    8.912588   9.589569   8.823714   9.498603   6.922337
    21  C    9.976187  10.650829   9.754862  10.603043   7.998317
    22  C   10.633808  11.191039  10.422144  11.363573   8.458629
    23  H   11.006938  11.527757  10.893797  11.731508   8.749686
    24  H   11.537720  12.104396  11.264227  12.270144   9.404067
    25  H   10.081879  10.571674   9.838464  10.878801   7.851512
    26  C    9.673424  10.393954   9.297300  10.290565   7.896310
    27  H   10.791983  11.509300  10.597024  11.356259   8.883347
    28  H   10.628391  11.338002  10.197246  11.257218   8.869059
    29  H    9.436621  10.240159   9.048078   9.958521   7.871349
    30  H    8.971408   9.639908   8.545690   9.654840   7.163660
    31  N    8.716356   9.513586   8.642899   9.150543   7.035545
    32  H    9.641079  10.467148   9.547222  10.032094   8.030338
    33  H    8.433417   9.226113   8.480049   8.807608   6.802441
    34  C    7.626310   8.238225   7.525340   8.301447   5.524578
    35  H    9.420950  10.046206   9.437079  10.004211   7.340484
    36  O    7.779272   8.237256   7.721819   8.564763   5.448888
    37  O    6.659919   7.352569   6.496346   7.293905   4.757736
    38  H    8.656872   9.081767   8.639709   9.439816   6.285519
    39  H    8.120066   8.966871   7.959973   8.532739   6.601164
    40  Cu   4.764455   5.415085   4.509368   5.509358   2.943146
    41  Cl   5.683875   6.425519   5.024595   6.314497   4.608610
    42  O    6.026049   6.329107   5.719235   6.986330   3.838989
    43  O    4.510505   5.446490   4.452755   4.825598   3.600871
    44  H    4.925826   5.928381   4.719414   5.138041   4.335088
    45  H    5.072871   5.984612   5.171836   5.303673   4.104620
    46  H    6.728524   6.999240   6.520452   7.682789   4.391089
    47  H    6.546224   6.859032   6.099921   7.502706   4.551677
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.835584   0.000000
    13  N    2.585501   2.382605   0.000000
    14  H    3.018856   2.105187   2.119654   0.000000
    15  H    2.434302   3.213273   1.006666   2.662259   0.000000
    16  H    3.547904   2.881671   1.008708   2.246682   1.614669
    17  O    3.265055   1.216717   2.634705   3.151801   3.472693
    18  O    3.666807   1.297396   3.544207   2.502567   4.346842
    19  H    4.332407   1.867339   4.224543   3.423422   5.074861
    20  C    7.079213   5.940462   6.430149   7.747230   6.988176
    21  C    8.254877   7.134364   7.299888   8.775030   7.811336
    22  C    9.053117   7.511834   7.804261   9.096134   8.435088
    23  H    9.374275   7.657031   8.261298   9.363628   8.960548
    24  H    9.992130   8.520333   8.661483  10.029091   9.248827
    25  H    8.654591   6.962518   7.161251   8.404576   7.832970
    26  C    8.081661   7.296902   6.958509   8.684782   7.323430
    27  H    8.976702   7.987106   8.226125   9.702764   8.698761
    28  H    9.099606   8.304591   7.868760   9.621077   8.208797
    29  H    7.775368   7.367959   6.915264   8.742195   7.157312
    30  H    7.532599   6.659583   6.146416   7.888790   6.530452
    31  N    6.737248   6.179588   6.557173   7.983737   6.950240
    32  H    7.642730   7.189476   7.519765   8.988341   7.867715
    33  H    6.374130   5.866245   6.524013   7.768035   6.932340
    34  C    5.936032   4.581181   5.016725   6.300676   5.654325
    35  H    7.556587   6.192728   7.034381   8.122117   7.669679
    36  O    6.293215   4.379569   5.064953   6.043412   5.861331
    37  O    4.958049   4.055390   4.114567   5.629542   4.630507
    38  H    7.152850   5.120888   5.984593   6.831076   6.803354
    39  H    6.187880   5.939475   5.982753   7.583199   6.265650
    40  Cu   3.417719   2.779829   2.049725   3.803732   2.581262
    41  Cl   4.713177   4.927105   3.243281   5.349682   3.149202
    42  O    5.250308   3.518153   3.029079   4.162345   3.824050
    43  O    2.550386   3.556371   3.216786   4.681489   3.219554
    44  H    3.129502   4.452810   3.743548   5.393629   3.539342
    45  H    2.968015   3.780407   3.968231   5.184280   4.072721
    46  H    5.825746   3.761430   3.802312   4.690479   4.662577
    47  H    5.884134   4.409442   3.534391   4.836476   4.171805
                   16         17         18         19         20
    16  H    0.000000
    17  O    3.148560   0.000000
    18  O    3.905591   2.203399   0.000000
    19  H    4.574896   2.291915   0.961278   0.000000
    20  C    6.762345   4.725812   6.674017   6.246408   0.000000
    21  C    7.489784   5.929888   7.932166   7.545860   1.545961
    22  C    7.830105   6.362732   8.178821   7.726578   2.537015
    23  H    8.320353   6.526225   8.172946   7.609364   2.740679
    24  H    8.636945   7.378190   9.217212   8.785009   3.461633
    25  H    7.076560   5.877202   7.636194   7.243143   2.902291
    26  C    7.098688   6.139596   8.273818   8.055209   2.563059
    27  H    8.479327   6.771620   8.751185   8.318056   2.098195
    28  H    7.933646   7.162137   9.277772   9.055842   3.485618
    29  H    7.175209   6.224546   8.411016   8.247213   2.828956
    30  H    6.188442   5.562478   7.677402   7.539121   2.878545
    31  N    7.069341   5.001920   6.989247   6.638257   1.491173
    32  H    8.026962   6.015111   7.984342   7.608280   2.082808
    33  H    7.131918   4.746505   6.569266   6.174212   2.092165
    34  C    5.295293   3.375305   5.390149   5.065741   1.514691
    35  H    7.374119   5.014237   6.737848   6.172759   1.082857
    36  O    5.159606   3.283897   5.001782   4.599383   2.427874
    37  O    4.509074   2.887462   5.069785   4.942165   2.360361
    38  H    6.050135   4.065589   5.581286   5.052194   2.478822
    39  H    6.517295   4.798181   6.891128   6.677451   2.085612
    40  Cu   2.515824   2.043838   4.036456   4.304959   4.429295
    41  Cl   3.408678   4.322357   6.210919   6.562253   5.243249
    42  O    2.637293   2.981302   4.426274   4.586621   4.919198
    43  O    4.119752   3.011219   4.672743   4.937854   4.955641
    44  H    4.594879   3.898607   5.601702   5.886882   5.208198
    45  H    4.878829   3.159380   4.733109   4.850902   4.714218
    46  H    3.477407   3.106533   4.486087   4.453065   4.532234
    47  H    3.012509   3.877313   5.350328   5.538129   5.213843
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.524538   0.000000
    23  H    2.177551   1.085734   0.000000
    24  H    2.136863   1.083786   1.748973   0.000000
    25  H    2.180710   1.086058   1.770751   1.742962   0.000000
    26  C    1.524255   2.520418   3.475550   2.762492   2.764417
    27  H    1.088107   2.118606   2.486277   2.405341   3.043952
    28  H    2.137889   2.729116   3.735826   2.526321   3.045922
    29  H    2.190007   3.482568   4.335495   3.745878   3.790906
    30  H    2.175042   2.796701   3.793089   3.155205   2.601058
    31  N    2.494380   3.840938   4.081535   4.605000   4.292690
    32  H    2.585763   3.993469   4.211897   4.578900   4.650287
    33  H    3.372196   4.576974   4.639355   5.419321   4.990807
    34  C    2.558427   3.155859   3.467497   4.158197   2.968425
    35  H    2.164271   2.716158   2.471185   3.670127   3.192606
    36  O    3.207718   3.184684   3.321549   4.215961   2.686293
    37  O    3.323886   4.149172   4.602332   5.059815   3.904109
    38  H    3.110135   2.757904   2.629789   3.799560   2.360746
    39  H    2.867129   4.278359   4.718400   4.991545   4.575732
    40  Cu   5.287228   5.921586   6.413780   6.788428   5.406395
    41  Cl   5.565647   6.333056   7.121058   6.928244   5.844638
    42  O    5.404075   5.426427   5.910191   6.207585   4.565284
    43  O    6.055643   7.089019   7.496926   7.965543   6.882495
    44  H    6.154395   7.303498   7.804047   8.097593   7.152072
    45  H    5.953933   7.036546   7.334234   7.947787   6.945359
    46  H    5.007630   4.834427   5.207425   5.651818   3.941154
    47  H    5.439284   5.408008   6.024495   6.055909   4.492948
                   26         27         28         29         30
    26  C    0.000000
    27  H    2.139118   0.000000
    28  H    1.083875   2.452976   0.000000
    29  H    1.085244   2.505132   1.743142   0.000000
    30  H    1.085866   3.056599   1.751537   1.758907   0.000000
    31  N    3.045640   2.608760   3.984372   2.741321   3.520010
    32  H    3.154240   2.275915   3.901263   2.750561   3.887163
    33  H    4.035621   3.451179   4.990789   3.727039   4.421167
    34  C    3.043997   3.434550   4.056172   3.357751   2.786851
    35  H    3.486780   2.429413   4.284916   3.821696   3.844334
    36  O    3.822018   4.148462   4.690092   4.383879   3.393050
    37  O    3.330141   4.159023   4.390969   3.342222   2.921882
    38  H    4.027704   3.947030   4.781868   4.708773   3.766526
    39  H    2.895216   3.144227   3.880914   2.346675   3.214864
    40  Cu   4.995879   6.187812   5.963294   4.952449   4.280025
    41  Cl   4.653790   6.415207   5.389897   4.423136   3.860299
    42  O    5.193317   6.469179   5.953733   5.603366   4.245524
    43  O    5.822890   6.672974   6.848537   5.377429   5.456362
    44  H    5.733938   6.708691   6.702750   5.144283   5.419614
    45  H    5.920768   6.464573   6.973528   5.453908   5.701684
    46  H    5.029003   6.071445   5.770963   5.576323   4.155076
    47  H    5.016187   6.518385   5.649303   5.468671   3.981901
                   31         32         33         34         35
    31  N    0.000000
    32  H    1.014431   0.000000
    33  H    1.014889   1.633191   0.000000
    34  C    2.408013   3.299641   2.750502   0.000000
    35  H    2.079526   2.495527   2.296001   2.142361   0.000000
    36  O    3.602931   4.437031   3.845146   1.300233   2.646440
    37  O    2.610145   3.566636   2.882872   1.206690   3.143364
    38  H    3.837647   4.540696   4.077626   1.910195   2.363629
    39  H    1.016609   1.648792   1.632850   2.504813   2.923884
    40  Cu   4.571524   5.525597   4.661505   3.075937   5.123356
    41  Cl   5.218668   5.948470   5.633130   4.225399   6.205190
    42  O    5.689893   6.599428   5.965797   3.464824   5.483087
    43  O    4.384493   5.227968   4.153718   4.081584   5.590177
    44  H    4.474004   5.203162   4.359094   4.490482   5.949196
    45  H    4.000589   4.815558   3.578414   4.029167   5.220776
    46  H    5.500308   6.389974   5.772768   3.131045   4.959804
    47  H    6.008504   6.847520   6.419722   3.871594   5.874992
                   36         37         38         39         40
    36  O    0.000000
    37  O    2.183442   0.000000
    38  H    0.958467   3.003244   0.000000
    39  H    3.801786   2.248508   4.246557   0.000000
    40  Cu   3.410806   2.084325   4.365912   4.011923   0.000000
    41  Cl   4.799720   3.200754   5.701890   4.374659   2.280001
    42  O    2.982404   3.175606   3.778893   5.363488   2.339921
    43  O    4.869955   2.983343   5.720943   3.718650   2.315446
    44  H    5.414629   3.342909   6.263218   3.662249   2.826701
    45  H    4.877497   3.090681   5.635887   3.478565   2.940753
    46  H    2.341097   3.185336   3.009401   5.341247   2.900078
    47  H    3.471642   3.583918   4.210599   5.617341   2.861931
                   41         42         43         44         45
    41  Cl   0.000000
    42  O    3.386639   0.000000
    43  O    3.342041   4.643900   0.000000
    44  H    3.150822   5.140747   0.954305   0.000000
    45  H    4.153805   5.171928   0.954079   1.527419   0.000000
    46  H    4.120647   0.954543   5.100470   5.655224   5.486211
    47  H    3.218344   0.954334   5.154314   5.509888   5.754169
                   46         47
    46  H    0.000000
    47  H    1.526479   0.000000
 Stoichiometry    C10H27ClCuN2O6(2+,2)
 Framework group  C1[X(C10H27ClCuN2O6)]
 Deg. of freedom   135
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.13D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.707559   -1.384336    1.173355
      2          6           0       -4.061594   -0.102202    0.660609
      3          1           0       -3.980565   -2.105935    1.527313
      4          1           0       -5.310880   -1.859469    0.404962
      5          1           0       -5.359200   -1.141239    2.005732
      6          6           0       -5.140444    0.937827    0.365717
      7          1           0       -5.834299    0.567068   -0.384095
      8          1           0       -4.743443    1.884449    0.012879
      9          1           0       -5.701844    1.144300    1.270524
     10          6           0       -3.188175   -0.312353   -0.599960
     11          1           0       -3.399496    0.281988    1.432560
     12          6           0       -2.236646   -1.475264   -0.464907
     13          7           0       -2.351135    0.872238   -0.855968
     14          1           0       -3.836686   -0.520418   -1.444678
     15          1           0       -2.755237    1.695798   -0.441445
     16          1           0       -2.284422    1.053423   -1.846025
     17          8           0       -1.062251   -1.325342   -0.184338
     18          8           0       -2.755845   -2.644437   -0.681022
     19          1           0       -2.096779   -3.334633   -0.565623
     20          6           0        3.531995   -1.049660    0.888137
     21          6           0        4.757951   -0.304441    0.312225
     22          6           0        5.238092   -0.942447   -0.986477
     23          1           0        5.390154   -2.012347   -0.881552
     24          1           0        6.190701   -0.504230   -1.260511
     25          1           0        4.556549   -0.757000   -1.811480
     26          6           0        4.527147    1.193212    0.147553
     27          1           0        5.538548   -0.459274    1.054298
     28          1           0        5.449391    1.657060   -0.182744
     29          1           0        4.240122    1.683025    1.072461
     30          1           0        3.766808    1.404102   -0.598446
     31          7           0        3.231509   -0.568649    2.267244
     32          1           0        4.083583   -0.448074    2.804367
     33          1           0        2.646770   -1.224001    2.775765
     34          6           0        2.268614   -0.846412    0.077675
     35          1           0        3.754726   -2.106299    0.968666
     36          8           0        2.107388   -1.525386   -1.019414
     37          8           0        1.447036   -0.039148    0.437450
     38          1           0        2.783571   -2.184229   -1.184826
     39          1           0        2.734594    0.317982    2.245886
     40         29           0       -0.422161    0.615478   -0.212146
     41         17           0        0.185668    2.811644   -0.288334
     42          8           0        0.138382    0.201691   -2.445933
     43          8           0       -0.958245    0.703158    2.038679
     44          1           0       -0.715066    1.531182    2.446036
     45          1           0       -0.706992    0.017889    2.653126
     46          1           0        0.704544   -0.547272   -2.618181
     47          1           0        0.540520    0.946387   -2.886917
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4693140      0.1500761      0.1392021
 Leave Link  202 at Thu Apr 15 15:31:38 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   699 symmetry adapted cartesian basis functions of A   symmetry.
 There are   673 symmetry adapted basis functions of A   symmetry.
   673 basis functions,  1038 primitive gaussians,   699 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2623.7678203064 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   47 NActive=   47 NUniq=   47 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   47.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      47
 GePol: Total number of spheres                      =      47
 GePol: Number of exposed spheres                    =      47 (100.00%)
 GePol: Number of points                             =    3167
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.86D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     216
 GePol: Fraction of low-weight points (<1% of avg)   =       6.82%
 GePol: Cavity surface area                          =    421.969 Ang**2
 GePol: Cavity volume                                =    462.225 Ang**3
 Leave Link  301 at Thu Apr 15 15:31:38 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   673 RedAO= T EigKep=  1.63D-06  NBF=   673
 NBsUse=   673 1.00D-06 EigRej= -1.00D+00 NBFU=   673
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   673   673   673   673   673 MxSgAt=    47 MxSgA2=    47.
 Leave Link  302 at Thu Apr 15 15:31:41 2021, MaxMem=  4294967296 cpu:        48.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Apr 15 15:31:42 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-27045.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994    0.003387    0.000059    0.000126 Ang=   0.39 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3059.11931179255    
 Leave Link  401 at Thu Apr 15 15:31:49 2021, MaxMem=  4294967296 cpu:       116.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1500776 IEndB=     1500776 NGot=  4294967296 MDV=  4293972461
 LenX=  4293972461 LenY=  4293483161
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    30089667.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.55D-15 for   3150.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.90D-15 for   2582   2234.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.33D-15 for   3150.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.95D-11 for   2926   2905.
 E= -3058.38473876636    
 DIIS: error= 4.37D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3058.38473876636     IErMin= 1 ErrMin= 4.37D-04
 ErrMax= 4.37D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-03 BMatP= 1.19D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.37D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.454 Goal=   None    Shift=    0.000
 Gap=     0.453 Goal=   None    Shift=    0.000
 RMSDP=3.57D-04 MaxDP=1.12D-01              OVMax= 3.97D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.32D-04    CP:  9.97D-01
 E= -3058.38518213148     Delta-E=       -0.000443365128 Rises=F Damp=F
 DIIS: error= 9.52D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3058.38518213148     IErMin= 2 ErrMin= 9.52D-05
 ErrMax= 9.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-05 BMatP= 1.19D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D+00 0.112D+01
 Coeff:     -0.121D+00 0.112D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.31D-05 MaxDP=1.40D-02 DE=-4.43D-04 OVMax= 9.02D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.42D-05    CP:  9.97D-01  1.04D+00
 E= -3058.38519622733     Delta-E=       -0.000014095847 Rises=F Damp=F
 DIIS: error= 2.76D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3058.38519622733     IErMin= 3 ErrMin= 2.76D-05
 ErrMax= 2.76D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-06 BMatP= 2.80D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.517D-01 0.394D+00 0.658D+00
 Coeff:     -0.517D-01 0.394D+00 0.658D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.02D-06 MaxDP=2.94D-03 DE=-1.41D-05 OVMax= 2.40D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.52D-06    CP:  9.97D-01  1.03D+00  1.02D+00
 E= -3058.38519720600     Delta-E=       -0.000000978670 Rises=F Damp=F
 DIIS: error= 1.40D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3058.38519720600     IErMin= 4 ErrMin= 1.40D-05
 ErrMax= 1.40D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-06 BMatP= 6.24D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.394D-03-0.509D-01 0.342D+00 0.709D+00
 Coeff:      0.394D-03-0.509D-01 0.342D+00 0.709D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.97D-06 MaxDP=1.87D-03 DE=-9.79D-07 OVMax= 1.19D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.06D-06    CP:  9.97D-01  1.03D+00  1.08D+00  9.67D-01
 E= -3058.38519755263     Delta-E=       -0.000000346623 Rises=F Damp=F
 DIIS: error= 7.45D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3058.38519755263     IErMin= 5 ErrMin= 7.45D-06
 ErrMax= 7.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-07 BMatP= 1.86D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.341D-02-0.504D-01 0.129D+00 0.348D+00 0.569D+00
 Coeff:      0.341D-02-0.504D-01 0.129D+00 0.348D+00 0.569D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.03D-06 MaxDP=2.14D-04 DE=-3.47D-07 OVMax= 8.00D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.21D-07    CP:  9.97D-01  1.03D+00  1.10D+00  9.80D-01  1.06D+00
 E= -3058.38519760324     Delta-E=       -0.000000050614 Rises=F Damp=F
 DIIS: error= 6.94D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3058.38519760324     IErMin= 6 ErrMin= 6.94D-06
 ErrMax= 6.94D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-08 BMatP= 1.77D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-02-0.106D-01-0.211D-02 0.230D-01 0.200D+00 0.788D+00
 Coeff:      0.110D-02-0.106D-01-0.211D-02 0.230D-01 0.200D+00 0.788D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.06D-07 MaxDP=1.15D-04 DE=-5.06D-08 OVMax= 1.04D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.98D-07    CP:  9.97D-01  1.03D+00  1.10D+00  9.96D-01  1.07D+00
                    CP:  1.24D+00
 E= -3058.38519764172     Delta-E=       -0.000000038485 Rises=F Damp=F
 DIIS: error= 6.58D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3058.38519764172     IErMin= 7 ErrMin= 6.58D-06
 ErrMax= 6.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-08 BMatP= 3.83D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.677D-03 0.131D-01-0.483D-01-0.115D+00-0.116D+00 0.388D+00
 Coeff-Com:  0.880D+00
 Coeff:     -0.677D-03 0.131D-01-0.483D-01-0.115D+00-0.116D+00 0.388D+00
 Coeff:      0.880D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.65D-07 MaxDP=5.10D-05 DE=-3.85D-08 OVMax= 1.34D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.37D-07    CP:  9.97D-01  1.03D+00  1.10D+00  1.00D+00  1.15D+00
                    CP:  1.43D+00  1.34D+00
 E= -3058.38519768568     Delta-E=       -0.000000043951 Rises=F Damp=F
 DIIS: error= 5.84D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3058.38519768568     IErMin= 8 ErrMin= 5.84D-06
 ErrMax= 5.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-08 BMatP= 2.75D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D-02 0.134D-01-0.128D-01-0.524D-01-0.209D+00-0.573D+00
 Coeff-Com:  0.204D+00 0.163D+01
 Coeff:     -0.117D-02 0.134D-01-0.128D-01-0.524D-01-0.209D+00-0.573D+00
 Coeff:      0.204D+00 0.163D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.11D-07 MaxDP=1.17D-04 DE=-4.40D-08 OVMax= 2.79D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.45D-07    CP:  9.97D-01  1.03D+00  1.10D+00  1.00D+00  1.20D+00
                    CP:  1.67D+00  1.81D+00  2.57D+00
 E= -3058.38519776109     Delta-E=       -0.000000075411 Rises=F Damp=F
 DIIS: error= 4.61D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3058.38519776109     IErMin= 9 ErrMin= 4.61D-06
 ErrMax= 4.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 1.97D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.415D-03-0.117D-01 0.574D-01 0.127D+00 0.738D-01-0.762D+00
 Coeff-Com: -0.102D+01 0.590D+00 0.195D+01
 Coeff:      0.415D-03-0.117D-01 0.574D-01 0.127D+00 0.738D-01-0.762D+00
 Coeff:     -0.102D+01 0.590D+00 0.195D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.08D-06 MaxDP=1.76D-04 DE=-7.54D-08 OVMax= 5.20D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.90D-07    CP:  9.97D-01  1.03D+00  1.10D+00  1.01D+00  1.20D+00
                    CP:  1.85D+00  3.00D+00  3.00D+00  2.19D+00
 E= -3058.38519785081     Delta-E=       -0.000000089720 Rises=F Damp=F
 DIIS: error= 2.08D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3058.38519785081     IErMin=10 ErrMin= 2.08D-06
 ErrMax= 2.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-09 BMatP= 1.24D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.885D-03-0.135D-01 0.339D-01 0.865D-01 0.161D+00-0.284D-01
 Coeff-Com: -0.546D+00-0.724D+00 0.899D+00 0.113D+01
 Coeff:      0.885D-03-0.135D-01 0.339D-01 0.865D-01 0.161D+00-0.284D-01
 Coeff:     -0.546D+00-0.724D+00 0.899D+00 0.113D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.93D-07 MaxDP=1.60D-04 DE=-8.97D-08 OVMax= 3.47D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.40D-07    CP:  9.97D-01  1.03D+00  1.10D+00  9.99D-01  1.21D+00
                    CP:  1.89D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
 E= -3058.38519787451     Delta-E=       -0.000000023708 Rises=F Damp=F
 DIIS: error= 6.04D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3058.38519787451     IErMin=11 ErrMin= 6.04D-07
 ErrMax= 6.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-10 BMatP= 4.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.813D-04-0.740D-04-0.588D-02-0.110D-01 0.115D-01 0.158D+00
 Coeff-Com:  0.112D+00-0.240D+00-0.259D+00 0.188D+00 0.105D+01
 Coeff:      0.813D-04-0.740D-04-0.588D-02-0.110D-01 0.115D-01 0.158D+00
 Coeff:      0.112D+00-0.240D+00-0.259D+00 0.188D+00 0.105D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.99D-07 MaxDP=2.51D-05 DE=-2.37D-08 OVMax= 8.67D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.01D-07    CP:  9.97D-01  1.03D+00  1.10D+00  1.00D+00  1.22D+00
                    CP:  1.89D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.27D+00
 E= -3058.38519787602     Delta-E=       -0.000000001505 Rises=F Damp=F
 DIIS: error= 4.12D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3058.38519787602     IErMin=12 ErrMin= 4.12D-07
 ErrMax= 4.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 4.48D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.777D-04 0.160D-02-0.614D-02-0.142D-01-0.149D-01 0.580D-01
 Coeff-Com:  0.105D+00-0.145D-02-0.195D+00-0.676D-01 0.378D+00 0.756D+00
 Coeff:     -0.777D-04 0.160D-02-0.614D-02-0.142D-01-0.149D-01 0.580D-01
 Coeff:      0.105D+00-0.145D-02-0.195D+00-0.676D-01 0.378D+00 0.756D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.20D-08 MaxDP=5.87D-06 DE=-1.51D-09 OVMax= 1.25D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.69D-08    CP:  9.97D-01  1.03D+00  1.10D+00  1.00D+00  1.22D+00
                    CP:  1.90D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.32D+00  1.15D+00
 E= -3058.38519787621     Delta-E=       -0.000000000188 Rises=F Damp=F
 DIIS: error= 3.76D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3058.38519787621     IErMin=13 ErrMin= 3.76D-07
 ErrMax= 3.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-11 BMatP= 1.17D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.218D-04 0.189D-03 0.348D-03 0.241D-03-0.296D-02-0.222D-01
 Coeff-Com: -0.369D-02 0.371D-01 0.237D-01-0.415D-01-0.133D+00 0.989D-01
 Coeff-Com:  0.104D+01
 Coeff:     -0.218D-04 0.189D-03 0.348D-03 0.241D-03-0.296D-02-0.222D-01
 Coeff:     -0.369D-02 0.371D-01 0.237D-01-0.415D-01-0.133D+00 0.989D-01
 Coeff:      0.104D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.39D-08 MaxDP=3.98D-06 DE=-1.88D-10 OVMax= 4.90D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.57D-08    CP:  9.97D-01  1.03D+00  1.10D+00  1.00D+00  1.22D+00
                    CP:  1.90D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.35D+00  1.25D+00  1.17D+00
 E= -3058.38519787629     Delta-E=       -0.000000000085 Rises=F Damp=F
 DIIS: error= 3.39D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3058.38519787629     IErMin=14 ErrMin= 3.39D-07
 ErrMax= 3.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-11 BMatP= 5.36D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.497D-04-0.104D-02 0.399D-02 0.917D-02 0.919D-02-0.373D-01
 Coeff-Com: -0.693D-01 0.161D-02 0.128D+00 0.445D-01-0.251D+00-0.495D+00
 Coeff-Com:  0.104D-01 0.165D+01
 Coeff:      0.497D-04-0.104D-02 0.399D-02 0.917D-02 0.919D-02-0.373D-01
 Coeff:     -0.693D-01 0.161D-02 0.128D+00 0.445D-01-0.251D+00-0.495D+00
 Coeff:      0.104D-01 0.165D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.93D-08 MaxDP=4.69D-06 DE=-8.55D-11 OVMax= 8.96D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.53D-08    CP:  9.97D-01  1.03D+00  1.10D+00  1.00D+00  1.22D+00
                    CP:  1.90D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.36D+00  1.32D+00  1.63D+00  2.17D+00
 E= -3058.38519787648     Delta-E=       -0.000000000184 Rises=F Damp=F
 DIIS: error= 2.59D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3058.38519787648     IErMin=15 ErrMin= 2.59D-07
 ErrMax= 2.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-11 BMatP= 3.96D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.482D-04-0.735D-03 0.172D-02 0.451D-02 0.752D-02 0.402D-02
 Coeff-Com: -0.312D-01-0.376D-01 0.400D-01 0.661D-01 0.873D-02-0.357D+00
 Coeff-Com: -0.107D+01 0.872D+00 0.149D+01
 Coeff:      0.482D-04-0.735D-03 0.172D-02 0.451D-02 0.752D-02 0.402D-02
 Coeff:     -0.312D-01-0.376D-01 0.400D-01 0.661D-01 0.873D-02-0.357D+00
 Coeff:     -0.107D+01 0.872D+00 0.149D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.94D-08 MaxDP=7.29D-06 DE=-1.84D-10 OVMax= 1.33D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.20D-08    CP:  9.97D-01  1.03D+00  1.10D+00  1.00D+00  1.22D+00
                    CP:  1.90D+00  3.00D+00  3.00D+00  3.00D+00  1.94D+00
                    CP:  1.36D+00  1.41D+00  2.10D+00  3.00D+00  2.07D+00
 E= -3058.38519787658     Delta-E=       -0.000000000105 Rises=F Damp=F
 DIIS: error= 1.48D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3058.38519787658     IErMin=16 ErrMin= 1.48D-07
 ErrMax= 1.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-11 BMatP= 2.63D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-04 0.372D-03-0.195D-02-0.416D-02-0.262D-02 0.281D-01
 Coeff-Com:  0.336D-01-0.212D-01-0.688D-01 0.238D-02 0.176D+00 0.170D+00
 Coeff-Com: -0.495D+00-0.745D+00 0.699D+00 0.123D+01
 Coeff:     -0.115D-04 0.372D-03-0.195D-02-0.416D-02-0.262D-02 0.281D-01
 Coeff:      0.336D-01-0.212D-01-0.688D-01 0.238D-02 0.176D+00 0.170D+00
 Coeff:     -0.495D+00-0.745D+00 0.699D+00 0.123D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.25D-08 MaxDP=4.75D-06 DE=-1.05D-10 OVMax= 1.11D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.61D-08    CP:  9.97D-01  1.03D+00  1.10D+00  1.00D+00  1.22D+00
                    CP:  1.90D+00  3.00D+00  3.00D+00  3.00D+00  1.94D+00
                    CP:  1.37D+00  1.43D+00  2.40D+00  3.00D+00  3.00D+00
                    CP:  1.82D+00
 E= -3058.38519787668     Delta-E=       -0.000000000096 Rises=F Damp=F
 DIIS: error= 5.28D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3058.38519787668     IErMin=17 ErrMin= 5.28D-08
 ErrMax= 5.28D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-12 BMatP= 1.13D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.204D-04 0.399D-03-0.142D-02-0.323D-02-0.374D-02 0.118D-01
 Coeff-Com:  0.233D-01 0.365D-02-0.434D-01-0.192D-01 0.743D-01 0.188D+00
 Coeff-Com:  0.131D+00-0.609D+00-0.167D+00 0.542D+00 0.873D+00
 Coeff:     -0.204D-04 0.399D-03-0.142D-02-0.323D-02-0.374D-02 0.118D-01
 Coeff:      0.233D-01 0.365D-02-0.434D-01-0.192D-01 0.743D-01 0.188D+00
 Coeff:      0.131D+00-0.609D+00-0.167D+00 0.542D+00 0.873D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.29D-08 MaxDP=2.31D-06 DE=-9.64D-11 OVMax= 3.72D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.39D-09    CP:  9.97D-01  1.03D+00  1.10D+00  1.00D+00  1.22D+00
                    CP:  1.90D+00  3.00D+00  3.00D+00  3.00D+00  1.94D+00
                    CP:  1.37D+00  1.43D+00  2.46D+00  3.00D+00  3.00D+00
                    CP:  2.10D+00  1.41D+00
 E= -3058.38519787651     Delta-E=        0.000000000170 Rises=F Damp=F
 DIIS: error= 3.71D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -3058.38519787668     IErMin=18 ErrMin= 3.71D-08
 ErrMax= 3.71D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-12 BMatP= 3.82D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.238D-05-0.110D-03 0.634D-03 0.139D-02 0.489D-03-0.975D-02
 Coeff-Com: -0.127D-01 0.102D-01 0.238D-01-0.269D-02-0.678D-01-0.490D-01
 Coeff-Com:  0.236D+00 0.232D+00-0.326D+00-0.442D+00 0.125D+00 0.128D+01
 Coeff:      0.238D-05-0.110D-03 0.634D-03 0.139D-02 0.489D-03-0.975D-02
 Coeff:     -0.127D-01 0.102D-01 0.238D-01-0.269D-02-0.678D-01-0.490D-01
 Coeff:      0.236D+00 0.232D+00-0.326D+00-0.442D+00 0.125D+00 0.128D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.95D-09 MaxDP=2.12D-06 DE= 1.70D-10 OVMax= 1.87D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.99D-09    CP:  9.97D-01  1.03D+00  1.10D+00  1.00D+00  1.22D+00
                    CP:  1.90D+00  3.00D+00  3.00D+00  3.00D+00  1.94D+00
                    CP:  1.37D+00  1.43D+00  2.43D+00  3.00D+00  3.00D+00
                    CP:  2.27D+00  1.60D+00  1.52D+00
 E= -3058.38519787647     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 2.94D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -3058.38519787668     IErMin=19 ErrMin= 2.94D-08
 ErrMax= 2.94D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-13 BMatP= 1.23D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.461D-05-0.103D-03 0.420D-03 0.910D-03 0.893D-03-0.453D-02
 Coeff-Com: -0.646D-02 0.685D-03 0.134D-01 0.326D-02-0.275D-01-0.475D-01
 Coeff-Com:  0.191D-01 0.164D+00-0.268D-01-0.191D+00-0.144D+00 0.210D+00
 Coeff-Com:  0.104D+01
 Coeff:      0.461D-05-0.103D-03 0.420D-03 0.910D-03 0.893D-03-0.453D-02
 Coeff:     -0.646D-02 0.685D-03 0.134D-01 0.326D-02-0.275D-01-0.475D-01
 Coeff:      0.191D-01 0.164D+00-0.268D-01-0.191D+00-0.144D+00 0.210D+00
 Coeff:      0.104D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.33D-09 MaxDP=6.69D-07 DE= 3.64D-11 OVMax= 6.10D-07

 Error on total polarization charges =  0.01430
 SCF Done:  E(UBHandHLYP) =  -3058.38519788     A.U. after   19 cycles
            NFock= 19  Conv=0.33D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 3.053478619872D+03 PE=-1.246035848040D+04 EE= 3.724726842341D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Apr 15 15:44:38 2021, MaxMem=  4294967296 cpu:     12204.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   673
 NBasis=   673 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    673 NOA=    97 NOB=    96 NVA=   576 NVB=   577

 **** Warning!!: The largest alpha MO coefficient is  0.17243723D+03


 **** Warning!!: The largest beta MO coefficient is  0.17173411D+03

 Leave Link  801 at Thu Apr 15 15:44:38 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    47.
 Will process     48 centers per pass.
 Leave Link 1101 at Thu Apr 15 15:44:42 2021, MaxMem=  4294967296 cpu:        50.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Apr 15 15:44:42 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    47.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966816.
 G2DrvN: will do    48 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Apr 15 16:06:31 2021, MaxMem=  4294967296 cpu:     20750.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=11111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965476 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat= 144 IRICut=     360 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  144 NMatS0=    144 NMatT0=    0 NMatD0=  144 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   144 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    141 vectors produced by pass  0 Test12= 1.11D-13 1.00D-09 XBig12= 1.57D+02 2.49D+00.
 AX will form   141 AO Fock derivatives at one time.
    141 vectors produced by pass  1 Test12= 1.11D-13 1.00D-09 XBig12= 1.03D+01 3.70D-01.
    141 vectors produced by pass  2 Test12= 1.11D-13 1.00D-09 XBig12= 2.69D-01 1.40D-01.
    141 vectors produced by pass  3 Test12= 1.11D-13 1.00D-09 XBig12= 3.86D-03 6.55D-03.
    141 vectors produced by pass  4 Test12= 1.11D-13 1.00D-09 XBig12= 4.42D-05 7.25D-04.
    141 vectors produced by pass  5 Test12= 1.11D-13 1.00D-09 XBig12= 4.32D-07 5.30D-05.
    120 vectors produced by pass  6 Test12= 1.11D-13 1.00D-09 XBig12= 3.89D-09 3.94D-06.
     39 vectors produced by pass  7 Test12= 1.11D-13 1.00D-09 XBig12= 4.24D-11 3.82D-07.
      3 vectors produced by pass  8 Test12= 1.11D-13 1.00D-09 XBig12= 4.09D-13 4.53D-08.
      3 vectors produced by pass  9 Test12= 1.11D-13 1.00D-09 XBig12= 1.34D-14 6.41D-09.
      2 vectors produced by pass 10 Test12= 1.11D-13 1.00D-09 XBig12= 1.54D-15 2.62D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension  1013 with   144 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      229.59 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Apr 15 18:34:46 2021, MaxMem=  4294967296 cpu:    141665.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Thu Apr 15 18:35:13 2021, MaxMem=  4294967296 cpu:       436.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Apr 15 18:35:13 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Apr 15 18:48:37 2021, MaxMem=  4294967296 cpu:     12835.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 5.46343924D+00-5.16014798D+00 3.15386447D+00
 Polarizability= 2.42628059D+02 1.78126698D+00 2.37149538D+02
                -3.99123351D+00 5.18368266D+00 2.09002385D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000001675    0.000002412    0.000000778
      2        6           0.000005375   -0.000004654   -0.000017440
      3        1          -0.000001959    0.000007047    0.000002385
      4        1          -0.000000924    0.000002149    0.000006007
      5        1          -0.000002125    0.000006932   -0.000000969
      6        6          -0.000002569   -0.000000477   -0.000009686
      7        1           0.000001017   -0.000002396   -0.000014166
      8        1          -0.000003591   -0.000001630   -0.000018597
      9        1          -0.000002099    0.000004349   -0.000007625
     10        6          -0.000011456    0.000001591    0.000016235
     11        1          -0.000000296    0.000010460    0.000002955
     12        6           0.000007410    0.000015488   -0.000003413
     13        7          -0.000000646   -0.000004493    0.000003816
     14        1           0.000007170   -0.000003771   -0.000006090
     15        1           0.000005290   -0.000008374   -0.000008850
     16        1           0.000009998   -0.000020712   -0.000024302
     17        8           0.000001781   -0.000008186    0.000001838
     18        8          -0.000002951   -0.000002759    0.000008307
     19        1           0.000002464   -0.000006330    0.000018483
     20        6          -0.000016099    0.000038648    0.000010410
     21        6          -0.000001534    0.000003932    0.000003580
     22        6          -0.000008408   -0.000005346    0.000020531
     23        1          -0.000007706   -0.000012332    0.000015157
     24        1           0.000002508   -0.000004022    0.000006185
     25        1           0.000005093   -0.000001870   -0.000011237
     26        6           0.000011083    0.000025997    0.000004586
     27        1           0.000007696    0.000008043    0.000022259
     28        1           0.000000500    0.000000155   -0.000002909
     29        1          -0.000012538   -0.000014478   -0.000008748
     30        1          -0.000005556    0.000015546    0.000024639
     31        7          -0.000022069   -0.000002767   -0.000000183
     32        1           0.000015848   -0.000021260   -0.000003500
     33        1           0.000006420   -0.000002181    0.000015310
     34        6           0.000003563    0.000016580    0.000017036
     35        1          -0.000005195   -0.000027330   -0.000043052
     36        8          -0.000020346   -0.000002430    0.000010838
     37        8          -0.000010891   -0.000029939   -0.000022263
     38        1           0.000022405    0.000018632    0.000017973
     39        1           0.000011114    0.000025672   -0.000003024
     40       29           0.000002461   -0.000005477   -0.000004490
     41       17           0.000003108   -0.000011332   -0.000001170
     42        8           0.000002994    0.000002098    0.000005225
     43        8          -0.000010185    0.000003390   -0.000015539
     44        1          -0.000000658    0.000010845   -0.000010915
     45        1          -0.000003199    0.000011353    0.000009977
     46        1           0.000008142   -0.000017056   -0.000001250
     47        1           0.000007884   -0.000009714   -0.000005093
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000043052 RMS     0.000011978
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Apr 15 18:48:38 2021, MaxMem=  4294967296 cpu:         8.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000121181 RMS     0.000019624
 Search for a local minimum.
 Step number   9 out of a maximum of  282
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .19624D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.61D-05 DEPred=-7.45D-06 R= 2.16D+00
 TightC=F SS=  1.41D+00  RLast= 6.13D-02 DXNew= 1.4152D+00 1.8378D-01
 Trust test= 2.16D+00 RLast= 6.13D-02 DXMaxT set to 8.41D-01
 ITU=  1  1  1  0  0  0  0  0  0
     Eigenvalues ---    0.00032   0.00057   0.00098   0.00116   0.00135
     Eigenvalues ---    0.00175   0.00176   0.00204   0.00260   0.00268
     Eigenvalues ---    0.00284   0.00294   0.00359   0.00395   0.00415
     Eigenvalues ---    0.00583   0.00686   0.00821   0.00965   0.01098
     Eigenvalues ---    0.01217   0.01387   0.01531   0.01672   0.01916
     Eigenvalues ---    0.01967   0.02018   0.02362   0.02739   0.02760
     Eigenvalues ---    0.02969   0.03207   0.03245   0.03309   0.03708
     Eigenvalues ---    0.03819   0.03959   0.04353   0.04422   0.04502
     Eigenvalues ---    0.04624   0.04659   0.04691   0.04717   0.04737
     Eigenvalues ---    0.04774   0.04812   0.04855   0.04882   0.04942
     Eigenvalues ---    0.04973   0.05036   0.05061   0.05171   0.05259
     Eigenvalues ---    0.05391   0.05498   0.05593   0.05903   0.06152
     Eigenvalues ---    0.06573   0.06799   0.07674   0.08907   0.09062
     Eigenvalues ---    0.09859   0.11129   0.12735   0.12769   0.13080
     Eigenvalues ---    0.13134   0.13252   0.13616   0.13725   0.14418
     Eigenvalues ---    0.14675   0.15310   0.15379   0.15477   0.15659
     Eigenvalues ---    0.15799   0.15970   0.15986   0.16976   0.18074
     Eigenvalues ---    0.19194   0.19250   0.19481   0.20213   0.20305
     Eigenvalues ---    0.21766   0.22653   0.24643   0.26671   0.27617
     Eigenvalues ---    0.29382   0.30289   0.30985   0.31534   0.31583
     Eigenvalues ---    0.31900   0.32419   0.33879   0.34403   0.35045
     Eigenvalues ---    0.35102   0.35207   0.35246   0.35314   0.35377
     Eigenvalues ---    0.35395   0.35492   0.35599   0.35629   0.35958
     Eigenvalues ---    0.36231   0.36359   0.36444   0.36469   0.36511
     Eigenvalues ---    0.45216   0.45724   0.46579   0.47334   0.48180
     Eigenvalues ---    0.50012   0.51526   0.55007   0.55083   0.55537
     Eigenvalues ---    0.57101   0.57225   0.57470   0.80488   0.86686
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7    6    5
 RFO step:  Lambda=-4.77479344D-07.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  4.35D-04 SmlDif=  1.00D-05
 RMS Error=  0.1199957748D-03 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.67030    0.32420   -0.00239   -0.00072    0.00860
 Iteration  1 RMS(Cart)=  0.00614386 RMS(Int)=  0.00000927
 Iteration  2 RMS(Cart)=  0.00001741 RMS(Int)=  0.00000160
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000160
 ITry= 1 IFail=0 DXMaxC= 2.24D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88086  -0.00001   0.00002  -0.00006  -0.00004   2.88081
    R2        2.04799   0.00000   0.00002  -0.00001   0.00001   2.04799
    R3        2.05292  -0.00001  -0.00001  -0.00002  -0.00003   2.05289
    R4        2.04980   0.00000   0.00000   0.00001   0.00001   2.04980
    R5        2.88611   0.00000  -0.00002   0.00004   0.00001   2.88612
    R6        2.92515  -0.00001   0.00001  -0.00004  -0.00003   2.92512
    R7        2.05441   0.00001  -0.00003   0.00003   0.00000   2.05440
    R8        2.05374   0.00000   0.00000   0.00001   0.00001   2.05375
    R9        2.05120   0.00000   0.00000   0.00002   0.00002   2.05122
   R10        2.04970   0.00000   0.00000   0.00001   0.00001   2.04971
   R11        2.85093   0.00000  -0.00003   0.00000  -0.00003   2.85089
   R12        2.78338  -0.00001   0.00001  -0.00006  -0.00004   2.78333
   R13        2.05051   0.00000   0.00000   0.00003   0.00003   2.05054
   R14        2.29926  -0.00001   0.00002   0.00002   0.00004   2.29930
   R15        2.45172   0.00000  -0.00003   0.00000  -0.00003   2.45170
   R16        1.90232  -0.00001  -0.00001   0.00000  -0.00002   1.90231
   R17        1.90618   0.00001   0.00002   0.00002   0.00005   1.90623
   R18        3.87342  -0.00001   0.00010   0.00016   0.00026   3.87368
   R19        3.86229   0.00000  -0.00004  -0.00049  -0.00053   3.86177
   R20        1.81655   0.00000   0.00001  -0.00001   0.00000   1.81656
   R21        2.92144  -0.00001   0.00001  -0.00005  -0.00004   2.92140
   R22        2.81791  -0.00002   0.00008  -0.00014  -0.00006   2.81785
   R23        2.86235  -0.00002   0.00000  -0.00004  -0.00005   2.86230
   R24        2.04630   0.00003   0.00006  -0.00001   0.00005   2.04636
   R25        2.88096   0.00000   0.00006  -0.00007  -0.00001   2.88095
   R26        2.88042   0.00003   0.00008  -0.00007   0.00001   2.88043
   R27        2.05622   0.00002  -0.00002   0.00004   0.00002   2.05625
   R28        2.05174   0.00001   0.00002   0.00000   0.00002   2.05176
   R29        2.04806   0.00000  -0.00001   0.00001   0.00000   2.04805
   R30        2.05235   0.00001  -0.00001   0.00003   0.00002   2.05237
   R31        2.04823   0.00000   0.00000  -0.00001   0.00000   2.04822
   R32        2.05081  -0.00001   0.00001   0.00002   0.00003   2.05085
   R33        2.05199  -0.00001   0.00008  -0.00002   0.00006   2.05205
   R34        1.91700   0.00001   0.00002  -0.00003  -0.00001   1.91699
   R35        1.91786   0.00001   0.00002  -0.00003  -0.00001   1.91785
   R36        1.92111   0.00001  -0.00001   0.00004   0.00003   1.92114
   R37        2.45708  -0.00003  -0.00003   0.00011   0.00009   2.45717
   R38        2.28031  -0.00001   0.00000  -0.00005  -0.00005   2.28026
   R39        1.81124   0.00000   0.00000  -0.00001   0.00000   1.81124
   R40        4.42403  -0.00004  -0.00082  -0.00594  -0.00676   4.41727
   R41        3.93880   0.00001  -0.00017   0.00043   0.00026   3.93906
   R42        4.30858  -0.00001   0.00009  -0.00019  -0.00010   4.30847
   R43        4.42181   0.00001   0.00009   0.00013   0.00023   4.42204
   R44        4.37556  -0.00001   0.00040  -0.00009   0.00031   4.37587
   R45        1.80383  -0.00002   0.00002  -0.00001   0.00001   1.80384
   R46        1.80343   0.00000   0.00000   0.00001   0.00002   1.80345
   R47        1.80338   0.00000   0.00002  -0.00001   0.00001   1.80339
   R48        1.80295   0.00000   0.00000   0.00000   0.00001   1.80296
    A1        1.96665   0.00000   0.00001  -0.00006  -0.00004   1.96661
    A2        1.94471   0.00001   0.00005   0.00006   0.00011   1.94482
    A3        1.90093   0.00000   0.00000  -0.00008  -0.00007   1.90086
    A4        1.88846   0.00000  -0.00002   0.00004   0.00002   1.88848
    A5        1.87715   0.00000  -0.00004   0.00004   0.00000   1.87715
    A6        1.88300   0.00000  -0.00001  -0.00001  -0.00002   1.88298
    A7        1.91595   0.00000   0.00006   0.00000   0.00006   1.91601
    A8        1.98102   0.00003  -0.00005   0.00046   0.00041   1.98142
    A9        1.89278  -0.00001  -0.00002  -0.00015  -0.00017   1.89261
   A10        1.91112  -0.00003   0.00002  -0.00027  -0.00025   1.91088
   A11        1.90357   0.00001  -0.00005   0.00011   0.00006   1.90363
   A12        1.85729   0.00000   0.00004  -0.00015  -0.00012   1.85717
   A13        1.93039   0.00000   0.00004  -0.00010  -0.00006   1.93033
   A14        1.98044   0.00000  -0.00008  -0.00004  -0.00012   1.98032
   A15        1.91153   0.00000   0.00001   0.00010   0.00011   1.91164
   A16        1.88258   0.00000   0.00006  -0.00013  -0.00007   1.88251
   A17        1.88602   0.00000   0.00000   0.00003   0.00004   1.88605
   A18        1.86968   0.00000  -0.00003   0.00015   0.00012   1.86981
   A19        1.96886   0.00003  -0.00011   0.00073   0.00062   1.96948
   A20        1.93159  -0.00004   0.00009  -0.00030  -0.00022   1.93138
   A21        1.89945   0.00000   0.00006  -0.00004   0.00002   1.89947
   A22        1.85154   0.00000  -0.00013   0.00005  -0.00008   1.85146
   A23        1.87427  -0.00001   0.00007  -0.00041  -0.00034   1.87393
   A24        1.93751   0.00002   0.00002  -0.00002   0.00000   1.93751
   A25        2.13464   0.00001  -0.00010   0.00018   0.00008   2.13473
   A26        2.01234   0.00000   0.00011  -0.00013  -0.00002   2.01231
   A27        2.13615  -0.00001   0.00000  -0.00006  -0.00006   2.13609
   A28        1.93721  -0.00002   0.00007  -0.00007   0.00000   1.93721
   A29        1.93119   0.00002  -0.00008   0.00006  -0.00003   1.93116
   A30        1.96003   0.00000  -0.00025  -0.00003  -0.00028   1.95974
   A31        1.85851   0.00001   0.00010   0.00011   0.00021   1.85872
   A32        1.92935   0.00001   0.00045   0.00021   0.00066   1.93000
   A33        1.84269  -0.00001  -0.00028  -0.00027  -0.00055   1.84214
   A34        2.00001  -0.00001   0.00003   0.00020   0.00023   2.00024
   A35        1.93122   0.00000  -0.00002   0.00002   0.00000   1.93121
   A36        1.92712  -0.00006   0.00014  -0.00022  -0.00008   1.92705
   A37        1.97950   0.00001   0.00021   0.00002   0.00024   1.97974
   A38        1.91236   0.00003  -0.00026   0.00021  -0.00006   1.91231
   A39        1.85823   0.00006   0.00017  -0.00010   0.00007   1.85830
   A40        1.86234   0.00001   0.00012  -0.00008   0.00004   1.86238
   A41        1.92015  -0.00005  -0.00036   0.00015  -0.00022   1.91993
   A42        1.94482  -0.00002   0.00005  -0.00004   0.00001   1.94483
   A43        1.97556  -0.00001   0.00013  -0.00023  -0.00010   1.97545
   A44        1.81960   0.00001  -0.00018   0.00011  -0.00008   1.81952
   A45        1.94641   0.00004   0.00017   0.00006   0.00022   1.94664
   A46        1.87075   0.00000  -0.00030   0.00025  -0.00005   1.87070
   A47        1.89876  -0.00002   0.00009  -0.00012  -0.00003   1.89874
   A48        1.95430  -0.00002  -0.00012   0.00003  -0.00009   1.95422
   A49        1.89970   0.00000  -0.00006   0.00006   0.00001   1.89970
   A50        1.95844   0.00002   0.00039  -0.00026   0.00014   1.95857
   A51        1.87525   0.00001  -0.00008   0.00003  -0.00005   1.87520
   A52        1.90664   0.00000  -0.00009   0.00016   0.00007   1.90670
   A53        1.86552  -0.00001  -0.00006  -0.00001  -0.00008   1.86544
   A54        1.90135   0.00000  -0.00004   0.00005   0.00001   1.90136
   A55        1.97299  -0.00003  -0.00012  -0.00014  -0.00026   1.97272
   A56        1.95096   0.00003   0.00022  -0.00006   0.00016   1.95112
   A57        1.86670   0.00001  -0.00014   0.00006  -0.00008   1.86662
   A58        1.87898  -0.00001  -0.00001   0.00003   0.00002   1.87899
   A59        1.88879  -0.00001   0.00007   0.00007   0.00015   1.88893
   A60        1.93775  -0.00004   0.00009  -0.00026  -0.00017   1.93758
   A61        1.95111   0.00001   0.00005   0.00003   0.00008   1.95119
   A62        1.93949   0.00000   0.00007   0.00010   0.00017   1.93966
   A63        1.87067   0.00000  -0.00008   0.00012   0.00004   1.87071
   A64        1.89444   0.00002  -0.00011   0.00005  -0.00006   1.89438
   A65        1.86720   0.00001  -0.00004  -0.00003  -0.00007   1.86713
   A66        2.07696  -0.00012  -0.00023   0.00016  -0.00007   2.07689
   A67        2.09223   0.00012   0.00031  -0.00010   0.00021   2.09244
   A68        2.11354   0.00001  -0.00008  -0.00006  -0.00014   2.11340
   A69        2.00104  -0.00004  -0.00013   0.00024   0.00011   2.00115
   A70        2.01789   0.00004   0.00140   0.00071   0.00210   2.01999
   A71        2.20443   0.00000  -0.00141   0.00004  -0.00136   2.20307
   A72        2.38586  -0.00003  -0.00115   0.00091  -0.00024   2.38562
   A73        1.39844   0.00000  -0.00012  -0.00007  -0.00019   1.39825
   A74        1.69082   0.00001   0.00071   0.00015   0.00086   1.69167
   A75        1.51851  -0.00003  -0.00063  -0.00028  -0.00090   1.51761
   A76        1.65360   0.00000  -0.00009   0.00075   0.00066   1.65426
   A77        1.54917  -0.00001  -0.00075  -0.00020  -0.00095   1.54822
   A78        1.49080   0.00003   0.00069   0.00188   0.00257   1.49337
   A79        1.52100  -0.00001   0.00131  -0.00162  -0.00032   1.52068
   A80        1.64472   0.00000   0.00016   0.00014   0.00030   1.64503
   A81        1.59795   0.00001   0.00092  -0.00061   0.00030   1.59825
   A82        1.48726   0.00002   0.00010   0.00014   0.00024   1.48750
   A83        1.64544  -0.00002  -0.00085  -0.00002  -0.00086   1.64458
   A84        1.62856  -0.00001  -0.00123  -0.00021  -0.00144   1.62712
   A85        2.04104   0.00002  -0.00028  -0.00016  -0.00044   2.04060
   A86        1.98677  -0.00001  -0.00097  -0.00045  -0.00142   1.98535
   A87        1.85350  -0.00001   0.00009  -0.00017  -0.00008   1.85343
   A88        1.97013  -0.00002  -0.00171   0.00007  -0.00165   1.96849
   A89        2.13871   0.00002   0.00052   0.00048   0.00100   2.13972
   A90        1.85583   0.00000   0.00002  -0.00001   0.00001   1.85584
   A91        2.16518  -0.00003  -0.00035   0.00159   0.00124   2.16642
   A92        2.94761  -0.00001  -0.00086  -0.00027  -0.00114   2.94647
   A93        3.08925   0.00001   0.00059   0.00008   0.00067   3.08992
   A94        3.17211  -0.00002  -0.00072   0.00048  -0.00024   3.17187
   A95        3.13131  -0.00003   0.00022  -0.00124  -0.00103   3.13028
   A96        3.14481  -0.00002   0.00014  -0.00190  -0.00176   3.14305
   A97        3.00422   0.00003   0.00215   0.00016   0.00231   3.00653
    D1       -3.00257  -0.00001   0.00001  -0.00030  -0.00029  -3.00286
    D2        1.13560   0.00001  -0.00002  -0.00028  -0.00030   1.13531
    D3       -0.92440   0.00000  -0.00002  -0.00026  -0.00028  -0.92469
    D4        1.15401  -0.00001  -0.00001  -0.00036  -0.00037   1.15364
    D5       -0.99099   0.00001  -0.00005  -0.00033  -0.00038  -0.99138
    D6       -3.05100   0.00000  -0.00004  -0.00032  -0.00037  -3.05137
    D7       -0.92114  -0.00001  -0.00003  -0.00034  -0.00037  -0.92151
    D8       -3.06615   0.00001  -0.00006  -0.00031  -0.00038  -3.06653
    D9        1.15703   0.00000  -0.00006  -0.00030  -0.00036   1.15667
   D10       -1.04190  -0.00001  -0.00029   0.00108   0.00079  -1.04111
   D11        3.12304   0.00000  -0.00034   0.00136   0.00102   3.12405
   D12        1.03492  -0.00001  -0.00026   0.00112   0.00086   1.03578
   D13        1.14384   0.00001  -0.00030   0.00148   0.00117   1.14501
   D14       -0.97441   0.00001  -0.00035   0.00175   0.00140  -0.97301
   D15       -3.06253   0.00001  -0.00027   0.00152   0.00125  -3.06128
   D16       -3.11343   0.00000  -0.00028   0.00120   0.00093  -3.11250
   D17        1.05151   0.00000  -0.00032   0.00148   0.00116   1.05266
   D18       -1.03661   0.00000  -0.00024   0.00124   0.00100  -1.03561
   D19       -0.83759   0.00000   0.00049   0.00225   0.00274  -0.83485
   D20       -2.90896   0.00001   0.00067   0.00191   0.00259  -2.90637
   D21        1.24062   0.00001   0.00055   0.00217   0.00271   1.24333
   D22       -2.98526   0.00000   0.00043   0.00213   0.00256  -2.98269
   D23        1.22656   0.00001   0.00061   0.00179   0.00241   1.22897
   D24       -0.90705   0.00001   0.00049   0.00205   0.00253  -0.90451
   D25        1.24284   0.00000   0.00046   0.00223   0.00269   1.24553
   D26       -0.82852   0.00001   0.00064   0.00189   0.00253  -0.82599
   D27       -2.96214   0.00001   0.00051   0.00214   0.00266  -2.95948
   D28       -1.74227   0.00001   0.00068  -0.00244  -0.00176  -1.74403
   D29        1.40997   0.00001   0.00060  -0.00212  -0.00152   1.40846
   D30        0.37518  -0.00002   0.00064  -0.00235  -0.00172   0.37346
   D31       -2.75577  -0.00002   0.00056  -0.00203  -0.00147  -2.75724
   D32        2.44815   0.00000   0.00063  -0.00256  -0.00193   2.44621
   D33       -0.68280   0.00000   0.00055  -0.00224  -0.00169  -0.68449
   D34       -0.41493   0.00002  -0.00220   0.00082  -0.00138  -0.41631
   D35       -2.47436   0.00001  -0.00231   0.00069  -0.00162  -2.47598
   D36        1.75466   0.00002  -0.00174   0.00101  -0.00073   1.75393
   D37       -2.55616   0.00000  -0.00203   0.00007  -0.00196  -2.55812
   D38        1.66760   0.00000  -0.00214  -0.00006  -0.00220   1.66540
   D39       -0.38656   0.00000  -0.00157   0.00027  -0.00131  -0.38787
   D40        1.69626   0.00001  -0.00204   0.00054  -0.00150   1.69476
   D41       -0.36317   0.00000  -0.00215   0.00041  -0.00174  -0.36491
   D42       -2.41733   0.00001  -0.00159   0.00074  -0.00085  -2.41818
   D43       -0.16517   0.00002   0.00066   0.00323   0.00389  -0.16128
   D44        2.96503   0.00003   0.00074   0.00288   0.00363   2.96866
   D45       -3.12784   0.00001   0.00014   0.00007   0.00021  -3.12763
   D46        0.02441   0.00001   0.00006   0.00039   0.00045   0.02486
   D47        0.26789   0.00001   0.00154   0.00090   0.00243   0.27032
   D48       -2.87692   0.00002   0.00139   0.00280   0.00419  -2.87273
   D49        1.76651   0.00005   0.00235   0.00285   0.00520   1.77171
   D50       -1.23771   0.00001   0.00020   0.00269   0.00289  -1.23482
   D51        2.44183  -0.00001   0.00178   0.00094   0.00272   2.44455
   D52       -0.70298   0.00001   0.00164   0.00284   0.00448  -0.69850
   D53       -2.34273   0.00003   0.00260   0.00289   0.00549  -2.33724
   D54        0.93623   0.00000   0.00045   0.00273   0.00318   0.93941
   D55       -1.83814   0.00000   0.00196   0.00102   0.00298  -1.83516
   D56        1.30024   0.00001   0.00182   0.00292   0.00474   1.30497
   D57       -0.33952   0.00004   0.00278   0.00297   0.00575  -0.33377
   D58        2.93945   0.00000   0.00063   0.00281   0.00344   2.94289
   D59       -0.06416  -0.00002  -0.00123  -0.00223  -0.00345  -0.06761
   D60        3.08772   0.00001  -0.00144  -0.00099  -0.00242   3.08530
   D61       -1.59568   0.00002  -0.00048  -0.00163  -0.00211  -1.59779
   D62        1.59950  -0.00001  -0.00154  -0.00117  -0.00271   1.59679
   D63        2.96518  -0.00002   0.00206  -0.00084   0.00122   2.96640
   D64       -1.10760   0.00000   0.00243  -0.00099   0.00145  -1.10615
   D65        0.95296  -0.00002   0.00249  -0.00118   0.00132   0.95428
   D66       -1.23414   0.00003   0.00252  -0.00110   0.00141  -1.23273
   D67        0.97627   0.00005   0.00289  -0.00125   0.00164   0.97791
   D68        3.03683   0.00003   0.00295  -0.00144   0.00151   3.03833
   D69        0.91884  -0.00001   0.00200  -0.00074   0.00125   0.92009
   D70        3.12925   0.00001   0.00237  -0.00089   0.00148   3.13073
   D71       -1.09338  -0.00001   0.00243  -0.00108   0.00135  -1.09203
   D72       -0.73100   0.00000   0.00251  -0.00128   0.00122  -0.72977
   D73       -2.81903   0.00001   0.00251  -0.00129   0.00123  -2.81780
   D74        1.37935  -0.00001   0.00248  -0.00133   0.00115   1.38050
   D75       -2.88684  -0.00002   0.00206  -0.00112   0.00094  -2.88591
   D76        1.30832  -0.00001   0.00206  -0.00112   0.00094   1.30926
   D77       -0.77649  -0.00003   0.00203  -0.00117   0.00086  -0.77563
   D78        1.34600   0.00000   0.00234  -0.00120   0.00114   1.34714
   D79       -0.74202   0.00001   0.00234  -0.00120   0.00114  -0.74088
   D80       -2.82683  -0.00001   0.00231  -0.00125   0.00106  -2.82577
   D81        1.37396   0.00004  -0.00068  -0.00074  -0.00142   1.37255
   D82       -1.73560   0.00005  -0.00111  -0.00057  -0.00168  -1.73728
   D83       -2.78637   0.00002  -0.00026  -0.00106  -0.00132  -2.78769
   D84        0.38726   0.00002  -0.00069  -0.00089  -0.00158   0.38567
   D85       -0.77474   0.00004  -0.00021  -0.00114  -0.00135  -0.77608
   D86        2.39888   0.00004  -0.00064  -0.00097  -0.00161   2.39728
   D87       -0.89992   0.00000   0.00237  -0.00206   0.00031  -0.89961
   D88       -2.97054   0.00001   0.00258  -0.00216   0.00042  -2.97012
   D89        1.25157   0.00000   0.00246  -0.00203   0.00043   1.25200
   D90       -3.12618   0.00000   0.00202  -0.00176   0.00026  -3.12592
   D91        1.08639   0.00000   0.00224  -0.00186   0.00037   1.08676
   D92       -0.97469   0.00000   0.00211  -0.00173   0.00039  -0.97430
   D93        1.08053   0.00000   0.00201  -0.00181   0.00019   1.08073
   D94       -0.99009   0.00000   0.00222  -0.00191   0.00031  -0.98978
   D95       -3.05117   0.00000   0.00209  -0.00178   0.00032  -3.05085
   D96        3.06301   0.00000   0.00319  -0.00162   0.00157   3.06458
   D97        0.99043   0.00000   0.00347  -0.00164   0.00183   0.99225
   D98       -1.14591   0.00001   0.00329  -0.00159   0.00171  -1.14421
   D99       -1.01061  -0.00001   0.00350  -0.00181   0.00169  -1.00892
   D100      -3.08319  -0.00001   0.00378  -0.00184   0.00194  -3.08125
   D101       1.06365   0.00001   0.00360  -0.00178   0.00182   1.06547
   D102       1.04911   0.00000   0.00329  -0.00154   0.00174   1.05086
   D103      -1.02347   0.00000   0.00356  -0.00157   0.00200  -1.02147
   D104       3.12337   0.00002   0.00339  -0.00151   0.00188   3.12525
   D105       0.10477  -0.00002  -0.00263   0.00069  -0.00193   0.10283
   D106      -2.69607  -0.00003  -0.00196  -0.00200  -0.00397  -2.70003
   D107      -3.06926  -0.00001  -0.00219   0.00052  -0.00167  -3.07092
   D108       0.41309  -0.00003  -0.00152  -0.00218  -0.00370   0.40939
   D109      -3.10974   0.00002   0.00224  -0.00124   0.00101  -3.10874
   D110       0.06456   0.00002   0.00180  -0.00106   0.00074   0.06530
   D111      -0.21057   0.00001   0.00050   0.00333   0.00383  -0.20675
   D112      -2.96571   0.00001   0.00087   0.00020   0.00107  -2.96464
   D113       0.94388   0.00005   0.00008   0.00562   0.00570   0.94958
   D114      -2.19397   0.00003   0.00021   0.00379   0.00400  -2.18997
   D115      -0.54629   0.00002  -0.00056   0.00374   0.00317  -0.54312
   D116       2.46650   0.00004   0.00145   0.00401   0.00546   2.47196
   D117      -2.34667   0.00000   0.00071  -0.00199  -0.00128  -2.34794
   D118       1.76332   0.00000   0.00171  -0.00118   0.00052   1.76384
   D119      -0.94477   0.00000   0.00061  -0.00211  -0.00151  -0.94627
   D120      -3.11796   0.00001   0.00160  -0.00131   0.00030  -3.11767
   D121       0.60215  -0.00001  -0.00020  -0.00221  -0.00241   0.59973
   D122      -1.57105   0.00000   0.00080  -0.00141  -0.00061  -1.57166
   D123       2.24914  -0.00001   0.00000  -0.00212  -0.00211   2.24703
   D124       0.07595   0.00000   0.00100  -0.00131  -0.00031   0.07563
   D125       2.12050   0.00000  -0.00022  -0.00156  -0.00177   2.11873
   D126      -0.13524   0.00000   0.00099  -0.00192  -0.00093  -0.13616
   D127      -0.05597   0.00000   0.00074  -0.00064   0.00010  -0.05587
   D128      -2.31170  -0.00001   0.00194  -0.00100   0.00094  -2.31076
   D129      -1.82742   0.00000  -0.00093   0.00051  -0.00041  -1.82783
   D130       2.20175   0.00000   0.00047  -0.00006   0.00043   2.20217
   D131       3.06234   0.00000  -0.00092   0.00078  -0.00015   3.06219
   D132       0.80833   0.00000   0.00048   0.00021   0.00069   0.80901
   D133       1.50910   0.00000  -0.00007   0.00086   0.00079   1.50990
   D134      -0.74492   0.00001   0.00134   0.00029   0.00163  -0.74328
   D135      -0.13115   0.00000  -0.00033   0.00069   0.00036  -0.13079
   D136      -2.38517   0.00001   0.00108   0.00012   0.00120  -2.38397
   D137      -0.37127   0.00001   0.00043  -0.00055  -0.00012  -0.37138
   D138       1.86784   0.00000  -0.00102  -0.00144  -0.00245   1.86539
         Item               Value     Threshold  Converged?
 Maximum Force            0.000121     0.000450     YES
 RMS     Force            0.000020     0.000300     YES
 Maximum Displacement     0.022404     0.001800     NO 
 RMS     Displacement     0.006143     0.001200     NO 
 Predicted change in Energy=-1.674399D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Apr 15 18:48:38 2021, MaxMem=  4294967296 cpu:         5.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.701755   -1.488574    1.091678
      2          6           0       -4.054958   -0.167847    0.690039
      3          1           0       -3.975217   -2.238064    1.383098
      4          1           0       -5.305223   -1.896302    0.285622
      5          1           0       -5.353403   -1.316756    1.941635
      6          6           0       -5.133128    0.894077    0.484066
      7          1           0       -5.827204    0.588335   -0.294333
      8          1           0       -4.735390    1.866745    0.212153
      9          1           0       -5.694403    1.023942    1.403085
     10          6           0       -3.180857   -0.269945   -0.583357
     11          1           0       -3.393120    0.148874    1.492247
     12          6           0       -2.231990   -1.442332   -0.549936
     13          7           0       -2.340969    0.930485   -0.734757
     14          1           0       -3.829056   -0.402273   -1.443456
     15          1           0       -2.744336    1.716142   -0.251643
     16          1           0       -2.271625    1.195969   -1.705454
     17          8           0       -1.056991   -1.319929   -0.258656
     18          8           0       -2.754081   -2.587270   -0.865747
     19          1           0       -2.096625   -3.286399   -0.810701
     20          6           0        3.535371   -1.153561    0.836516
     21          6           0        4.765010   -0.360813    0.337055
     22          6           0        5.246656   -0.873747   -1.015391
     23          1           0        5.394960   -1.949313   -1.012504
     24          1           0        6.201472   -0.414793   -1.244031
     25          1           0        4.568125   -0.608084   -1.820724
     26          6           0        4.539033    1.146448    0.315603
     27          1           0        5.543189   -0.588243    1.062808
     28          1           0        5.463021    1.636706    0.031571
     29          1           0        4.252920    1.546654    1.282955
     30          1           0        3.779963    1.430013   -0.407289
     31          7           0        3.231782   -0.803805    2.253912
     32          1           0        4.082635   -0.735698    2.802065
     33          1           0        2.644736   -1.503035    2.697130
     34          6           0        2.275003   -0.871705    0.045161
     35          1           0        3.755264   -2.213720    0.817726
     36          8           0        2.116412   -1.442857   -1.112145
     37          8           0        1.453245   -0.101120    0.477534
     38          1           0        2.793009   -2.082988   -1.338208
     39          1           0        2.736226    0.081766    2.314873
     40         29           0       -0.413572    0.614191   -0.112639
     41         17           0        0.198391    2.806929    0.012089
     42          8           0        0.149990    0.406206   -2.374260
     43          8           0       -0.952769    0.501206    2.136483
     44          1           0       -0.708106    1.289633    2.615266
     45          1           0       -0.703487   -0.236041    2.688389
     46          1           0        0.716698   -0.323859   -2.613027
     47          1           0        0.553692    1.188258   -2.743300
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524461   0.000000
     3  H    1.083751   2.184602   0.000000
     4  H    1.086343   2.171237   1.757887   0.000000
     5  H    1.084709   2.138327   1.749334   1.755156   0.000000
     6  C    2.496458   1.527271   3.458225   2.802715   2.657218
     7  H    2.738834   2.163713   3.772553   2.604272   2.975468
     8  H    3.468842   2.197937   4.335716   3.806657   3.675286
     9  H    2.719387   2.148622   3.687368   3.150874   2.425939
    10  C    2.569811   1.547906   2.893345   2.813022   3.491612
    11  H    2.134061   1.087143   2.459313   3.048742   2.488520
    12  C    2.965935   2.546578   2.721883   3.216987   3.995862
    13  N    3.842008   2.484781   4.146779   4.221220   4.613884
    14  H    2.892846   2.158191   3.373559   2.720460   3.823448
    15  H    3.988259   2.480708   4.452324   4.460555   4.562474
    16  H    4.575615   3.283087   4.922800   4.767520   5.395591
    17  O    3.890520   3.348899   3.471940   4.321564   4.827054
    18  O    2.971882   3.156954   2.582716   2.882952   4.031387
    19  H    3.692956   3.976513   3.072600   3.664614   4.696962
    20  C    8.247884   7.655468   7.608142   8.888827   8.958696
    21  C    9.563521   8.829138   9.000547  10.186754  10.289353
    22  C   10.187671   9.482975   9.625854  10.680843  11.013697
    23  H   10.323929   9.765922   9.675873  10.778769  11.164873
    24  H   11.202183  10.440113  10.667292  11.702082  12.019865
    25  H    9.756435   8.991958   9.268765  10.177387  10.634580
    26  C    9.640425   8.701969   9.224257  10.303815  10.323354
    27  H   10.284469   9.614578   9.665638  10.954591  10.956222
    28  H   10.687089   9.709888  10.291783  11.335862  11.373931
    29  H    9.457030   8.503641   9.057393  10.208169  10.045618
    30  H    9.094207   8.071139   8.763738   9.699748   9.822452
    31  N    8.047404   7.479754   7.399747   8.828826   8.606163
    32  H    8.980966   8.426359   8.318626   9.788327   9.492986
    33  H    7.519881   7.120185   6.789015   8.316962   8.035901
    34  C    7.081728   6.401538   6.536227   7.652937   7.873199
    35  H    8.492471   8.074743   7.751166   9.081647   9.221472
    36  O    7.165635   6.554337   6.630727   7.565714   8.070912
    37  O    6.339260   5.512704   5.903793   6.995455   7.067660
    38  H    7.901213   7.394336   7.296468   8.261539   8.815244
    39  H    7.699723   6.987315   7.161933   8.526166   8.218107
    40  Cu   4.925496   3.809930   4.801864   5.512661   5.687753
    41  Cl   6.605171   5.234490   6.689590   7.244650   7.179856
    42  O    6.256384   5.234602   6.174725   6.491214   7.202977
    43  O    4.371011   3.487607   4.148057   5.302601   4.765346
    44  H    5.097940   4.127004   4.963557   6.058952   5.368969
    45  H    4.483800   3.902615   4.051678   5.450295   4.831905
    46  H    6.666411   5.805453   6.453469   6.865732   7.653556
    47  H    7.035070   5.904786   7.019819   7.281192   7.944651
                    6          7          8          9         10
     6  C    0.000000
     7  H    1.086796   0.000000
     8  H    1.085456   1.755824   0.000000
     9  H    1.084662   1.757446   1.745950   0.000000
    10  C    2.511115   2.797022   2.759502   3.455142   0.000000
    11  H    2.144618   3.051190   2.528125   2.463656   2.128050
    12  C    3.865820   4.136967   4.218741   4.678151   1.508627
    13  N    3.046802   3.530563   2.739794   3.978018   1.472877
    14  H    2.663919   2.508860   2.951427   3.690041   1.085100
    15  H    2.631233   3.282963   2.049899   3.452559   2.060371
    16  H    3.615707   3.873322   3.193320   4.626880   2.057841
    17  O    4.697696   5.137867   4.889496   5.455337   2.391381
    18  O    4.427373   4.455902   4.992565   5.180149   2.373157
    19  H    5.326646   5.403464   5.879133   6.035221   3.213447
    20  C    8.914029   9.590142   8.827093   9.500066   6.921311
    21  C    9.978451  10.653381   9.758853  10.604400   7.999514
    22  C   10.635482  11.193212  10.423934  11.364728   8.460154
    23  H   11.007508  11.527896  10.894314  11.732404   8.749234
    24  H   11.540043  12.107734  11.266802  12.271472   9.406677
    25  H   10.083792  10.574694   9.839348  10.880071   7.854435
    26  C    9.676919  10.399153   9.302927  10.291785   7.900064
    27  H   10.794256  11.511386  10.601876  11.357747   8.883702
    28  H   10.631774  11.343477  10.202603  11.258093   8.872998
    29  H    9.442562  10.247689   9.057527   9.961773   7.876814
    30  H    8.973568   9.644628   8.549016   9.654324   7.167558
    31  N    8.717045   9.512983   8.647338   9.151030   7.032571
    32  H    9.641554  10.466405   9.551854  10.032146   8.027224
    33  H    8.434391   9.224773   8.485092   8.809166   6.798502
    34  C    7.628304   8.239704   7.528121   8.303546   5.524813
    35  H    9.421955  10.045491   9.439710  10.006064   7.338329
    36  O    7.782350   8.239878   7.723628   8.568566   5.451275
    37  O    6.661138   7.353642   6.499393   7.294606   4.756983
    38  H    8.660672   9.084807   8.641806   9.444780   6.288402
    39  H    8.120248   8.966432   7.964460   8.531973   6.598129
    40  Cu   4.765354   5.416742   4.511373   5.509310   2.942981
    41  Cl   5.683912   6.428362   5.026546   6.311809   4.608799
    42  O    6.026556   6.331360   5.717486   6.986191   3.841752
    43  O    4.512230   5.447620   4.458246   4.826409   3.599525
    44  H    4.927402   5.929819   4.725148   5.138398   4.333356
    45  H    5.075226   5.985707   5.177807   5.305545   4.104002
    46  H    6.730217   7.002221   6.519636   7.684266   4.394702
    47  H    6.545407   6.860990   6.096674   7.500547   4.553962
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.837370   0.000000
    13  N    2.584083   2.382497   0.000000
    14  H    3.018635   2.104928   2.119646   0.000000
    15  H    2.432777   3.213632   1.006658   2.661713   0.000000
    16  H    3.546753   2.880525   1.008734   2.246912   1.614807
    17  O    3.268109   1.216737   2.634318   3.151221   3.473457
    18  O    3.668104   1.297381   3.544350   2.502705   4.347018
    19  H    4.334232   1.867326   4.224640   3.423432   5.075184
    20  C    7.080276   5.938695   6.429893   7.745805   6.989564
    21  C    8.255261   7.135436   7.301450   8.776669   7.813487
    22  C    9.054266   7.514658   7.804234   9.098026   8.434855
    23  H    9.375847   7.657766   8.259236   9.362774   8.958940
    24  H    9.993054   8.524135   8.662703  10.032518   9.249497
    25  H    8.656222   6.967958   7.161152   8.408171   7.831738
    26  C    8.080761   7.300527   6.963069   8.690095   7.327604
    27  H    8.976936   7.986477   8.227863   9.703346   8.701783
    28  H    9.098266   8.308539   7.873263   9.626829   8.212626
    29  H    7.775572   7.372082   6.923164   8.749285   7.165564
    30  H    7.530118   6.664405   6.150006   7.894814   6.532425
    31  N    6.736249   6.174309   6.557093   7.980426   6.952835
    32  H    7.641007   7.183991   7.519838   8.985014   7.870462
    33  H    6.374656   5.859145   6.523582   7.763125   6.935448
    34  C    5.938287   4.581784   5.016309   6.300467   5.654981
    35  H    7.558850   6.189730   7.032801   8.118880   7.670213
    36  O    6.298524   4.384596   5.063933   6.044930   5.860598
    37  O    4.957760   4.054072   4.114598   5.628818   4.631827
    38  H    7.159670   5.126639   5.983553   6.832835   6.802661
    39  H    6.184666   5.934069   5.983183   7.580387   6.268552
    40  Cu   3.416121   2.779777   2.049861   3.803920   2.581874
    41  Cl   4.706917   4.927356   3.244560   5.351440   3.149446
    42  O    5.250688   3.524071   3.027823   4.165674   3.820806
    43  O    2.548428   3.553954   3.217980   4.680306   3.223185
    44  H    3.125988   4.450209   3.744046   5.392226   3.542218
    45  H    2.968675   3.778651   3.969893   5.183527   4.076746
    46  H    5.828152   3.768566   3.801395   4.694457   4.660096
    47  H    5.881964   4.414847   3.532670   4.840234   4.167014
                   16         17         18         19         20
    16  H    0.000000
    17  O    3.146157   0.000000
    18  O    3.905223   2.203367   0.000000
    19  H    4.574149   2.291855   0.961281   0.000000
    20  C    6.760407   4.724073   6.671613   6.243532   0.000000
    21  C    7.490637   5.930470   7.933509   7.547081   1.545938
    22  C    7.828439   6.364566   8.183541   7.732177   2.536997
    23  H    8.315618   6.526261   8.175292   7.612645   2.740469
    24  H    8.637177   7.380753   9.223051   8.791604   3.461582
    25  H    7.074608   5.881217   7.644858   7.253441   2.902595
    26  C    7.104378   6.142334   8.278028   8.059196   2.562953
    27  H    8.480448   6.770820   8.749864   8.316059   2.098124
    28  H    7.939537   7.164948   9.282667   9.060609   3.485594
    29  H    7.184933   6.228083   8.414530   8.249759   2.829373
    30  H    6.193685   5.566004   7.683910   7.545964   2.877800
    31  N    7.068463   4.997295   6.981660   6.629257   1.491143
    32  H    8.026561   6.010415   7.976330   7.598776   2.082664
    33  H    7.130075   4.740567   6.558725   6.161636   2.092187
    34  C    5.292614   3.375706   5.391159   5.066989   1.514666
    35  H    7.369926   5.011513   6.733884   6.168227   1.082886
    36  O    5.154638   3.288471   5.009201   4.608600   2.427842
    37  O    4.508051   2.885958   5.068227   4.940356   2.360456
    38  H    6.044580   4.070650   5.589966   5.063100   2.478782
    39  H    6.517902   4.793359   6.883572   6.668597   2.085714
    40  Cu   2.515529   2.043558   4.036645   4.305179   4.429447
    41  Cl   3.412642   4.322064   6.211687   6.562981   5.244101
    42  O    2.633485   2.985318   4.435102   4.596447   4.919630
    43  O    4.120990   3.010662   4.668703   4.933584   4.956972
    44  H    4.595866   3.897558   5.597664   5.882627   5.209630
    45  H    4.880119   3.159881   4.729174   4.846560   4.715845
    46  H    3.473275   3.111461   4.496923   4.465401   4.531299
    47  H    3.009917   3.880561   5.359214   5.548124   5.214366
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.524531   0.000000
    23  H    2.177493   1.085747   0.000000
    24  H    2.136859   1.083784   1.748947   0.000000
    25  H    2.180806   1.086067   1.770811   1.742916   0.000000
    26  C    1.524258   2.520608   3.475661   2.762903   2.764620
    27  H    1.088120   2.118574   2.486242   2.405187   3.043994
    28  H    2.137902   2.728611   3.735540   2.526088   3.044818
    29  H    2.189840   3.482564   4.335341   3.745636   3.791448
    30  H    2.175184   2.797907   3.793988   3.157079   2.602468
    31  N    2.494268   3.840958   4.081790   4.604997   4.292643
    32  H    2.585043   3.993366   4.212599   4.578574   4.649964
    33  H    3.371971   4.576986   4.639427   5.419169   4.991129
    34  C    2.558583   3.155234   3.466126   4.157877   2.968069
    35  H    2.164231   2.716634   2.471489   3.670274   3.193780
    36  O    3.207190   3.183029   3.318931   4.214501   2.685112
    37  O    3.324901   4.149187   4.601430   5.060419   3.904034
    38  H    3.108244   2.754426   2.625662   3.795967   2.357796
    39  H    2.867683   4.278542   4.718642   4.992023   4.575468
    40  Cu   5.288721   5.921749   6.412516   6.789526   5.406369
    41  Cl   5.567244   6.331514   7.118705   6.927793   5.840898
    42  O    5.407213   5.427781   5.908685   6.210627   4.566739
    43  O    6.055908   7.089265   7.497655   7.965557   6.882608
    44  H    6.153797   7.302128   7.803775   8.095771   7.149682
    45  H    5.953890   7.037675   7.336414   7.948229   6.946972
    46  H    5.009309   4.834804   5.204797   5.653774   3.942336
    47  H    5.442739   5.409385   6.023112   6.059290   4.493736
                   26         27         28         29         30
    26  C    0.000000
    27  H    2.139111   0.000000
    28  H    1.083873   2.453626   0.000000
    29  H    1.085263   2.504206   1.743105   0.000000
    30  H    1.085896   3.056716   1.751572   1.759040   0.000000
    31  N    3.044574   2.609176   3.984134   2.740463   3.517448
    32  H    3.151708   2.275956   3.899924   2.746966   3.883538
    33  H    4.034822   3.450925   4.990582   3.726493   4.419155
    34  C    3.044982   3.434675   4.056571   3.360470   2.787028
    35  H    3.486710   2.428768   4.284887   3.821585   3.844225
    36  O    3.822572   4.147720   4.689518   4.386154   3.393760
    37  O    3.332377   4.160226   4.392861   3.346946   2.922482
    38  H    4.026531   3.944950   4.779266   4.709156   3.765882
    39  H    2.894950   3.145730   3.881587   2.347576   3.212059
    40  Cu   4.999499   6.189550   5.966630   4.959165   4.282304
    41  Cl   4.657305   6.418572   5.393156   4.431998   3.859979
    42  O    5.200675   6.472168   5.960742   5.613367   4.253688
    43  O    5.821669   6.673616   6.847071   5.377795   5.452726
    44  H    5.730743   6.709340   6.699160   5.143238   5.412792
    45  H    5.918227   6.464327   6.970774   5.451534   5.697393
    46  H    5.034771   6.072617   5.776270   5.584117   4.162324
    47  H    5.024100   6.522077   5.657077   5.479367   3.990516
                   31         32         33         34         35
    31  N    0.000000
    32  H    1.014426   0.000000
    33  H    1.014883   1.633209   0.000000
    34  C    2.408032   3.299477   2.751039   0.000000
    35  H    2.079549   2.495860   2.295758   2.142203   0.000000
    36  O    3.603163   4.437019   3.846209   1.300278   2.646596
    37  O    2.610074   3.566487   2.882989   1.206663   3.142945
    38  H    3.838250   4.540945   4.079495   1.910300   2.364546
    39  H    1.016625   1.648763   1.632815   2.504680   2.923891
    40  Cu   4.571639   5.525719   4.661619   3.075911   5.122681
    41  Cl   5.221554   5.951598   5.636473   4.224424   6.205426
    42  O    5.690479   6.600301   5.965564   3.464439   5.481860
    43  O    4.384896   5.227641   4.156122   4.083751   5.592452
    44  H    4.476134   5.204619   4.364315   4.491744   5.952000
    45  H    3.999684   4.813475   3.579937   4.032633   5.224084
    46  H    5.499372   6.389238   5.771096   3.129603   4.957270
    47  H    6.009377   6.848803   6.419797   3.870643   5.874047
                   36         37         38         39         40
    36  O    0.000000
    37  O    2.183375   0.000000
    38  H    0.958466   3.003280   0.000000
    39  H    3.801722   2.248400   4.246691   0.000000
    40  Cu   3.410467   2.084461   4.365657   4.012171   0.000000
    41  Cl   4.796184   3.201256   5.697950   4.378348   2.279946
    42  O    2.979729   3.176252   3.775585   5.364871   2.340041
    43  O    4.873689   2.983926   5.725591   3.717048   2.315610
    44  H    5.416456   3.342982   6.265967   3.662322   2.825674
    45  H    4.883881   3.091533   5.643597   3.474499   2.941547
    46  H    2.337520   3.184914   3.005123   5.341088   2.899895
    47  H    3.467784   3.584056   4.205933   5.618976   2.861037
                   41         42         43         44         45
    41  Cl   0.000000
    42  O    3.385332   0.000000
    43  O    3.339847   4.644557   0.000000
    44  H    3.146499   5.139274   0.954312   0.000000
    45  H    4.151581   5.174100   0.954083   1.527432   0.000000
    46  H    4.118460   0.954549   5.101539   5.654067   5.489048
    47  H    3.215354   0.954343   5.153033   5.506055   5.754335
                   46         47
    46  H    0.000000
    47  H    1.526447   0.000000
 Stoichiometry    C10H27ClCuN2O6(2+,2)
 Framework group  C1[X(C10H27ClCuN2O6)]
 Deg. of freedom   135
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.12D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.704869   -1.384822    1.174825
      2          6           0       -4.061456   -0.102280    0.659959
      3          1           0       -3.976351   -2.104796    1.528967
      4          1           0       -5.308214   -1.861887    0.407671
      5          1           0       -5.356059   -1.141714    2.007558
      6          6           0       -5.142225    0.935574    0.364403
      7          1           0       -5.836382    0.562304   -0.383889
      8          1           0       -4.746955    1.882011    0.009106
      9          1           0       -5.702880    1.143039    1.269453
     10          6           0       -3.188392   -0.311983   -0.600913
     11          1           0       -3.399538    0.283912    1.431062
     12          6           0       -2.236846   -1.475057   -0.467581
     13          7           0       -2.351368    0.872720   -0.856322
     14          1           0       -3.837144   -0.519436   -1.445618
     15          1           0       -2.756028    1.696259   -0.442323
     16          1           0       -2.283588    1.053605   -1.846388
     17          8           0       -1.061838   -1.325434   -0.189341
     18          8           0       -2.756663   -2.644102   -0.682805
     19          1           0       -2.097575   -3.334450   -0.568417
     20          6           0        3.531222   -1.055248    0.881952
     21          6           0        4.758571   -0.305894    0.314494
     22          6           0        5.240031   -0.932570   -0.989218
     23          1           0        5.390766   -2.003552   -0.893712
     24          1           0        6.193580   -0.492991   -1.257737
     25          1           0        4.560102   -0.738857   -1.813667
     26          6           0        4.529169    1.193402    0.163337
     27          1           0        5.537982   -0.468168    1.056243
     28          1           0        5.451765    1.659322   -0.163033
     29          1           0        4.243114    1.674966    1.092887
     30          1           0        3.768743    1.411889   -0.580428
     31          7           0        3.228252   -0.585150    2.264242
     32          1           0        4.079493   -0.468157    2.803465
     33          1           0        2.643227   -1.244797    2.766834
     34          6           0        2.269435   -0.845456    0.070722
     35          1           0        3.753491   -2.112595    0.954448
     36          8           0        2.110986   -1.514680   -1.032798
     37          8           0        1.446368   -0.042216    0.435964
     38          1           0        2.788802   -2.170464   -1.203585
     39          1           0        2.730758    0.301303    2.249150
     40         29           0       -0.422644    0.615460   -0.211516
     41         17           0        0.184488    2.812101   -0.277179
     42          8           0        0.139139    0.214321   -2.447422
     43          8           0       -0.959351    0.695800    2.039604
     44          1           0       -0.715993    1.523128    2.448281
     45          1           0       -0.707856    0.009467    2.652769
     46          1           0        0.707258   -0.532396   -2.622976
     47          1           0        0.540707    0.962484   -2.883043
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4693526      0.1500359      0.1391980
 Leave Link  202 at Thu Apr 15 18:48:38 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   699 symmetry adapted cartesian basis functions of A   symmetry.
 There are   673 symmetry adapted basis functions of A   symmetry.
   673 basis functions,  1038 primitive gaussians,   699 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2623.7060044981 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   47 NActive=   47 NUniq=   47 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   47.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      47
 GePol: Total number of spheres                      =      47
 GePol: Number of exposed spheres                    =      47 (100.00%)
 GePol: Number of points                             =    3174
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     219
 GePol: Fraction of low-weight points (<1% of avg)   =       6.90%
 GePol: Cavity surface area                          =    421.930 Ang**2
 GePol: Cavity volume                                =    462.229 Ang**3
 Leave Link  301 at Thu Apr 15 18:48:38 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   673 RedAO= T EigKep=  1.63D-06  NBF=   673
 NBsUse=   673 1.00D-06 EigRej= -1.00D+00 NBFU=   673
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   670   670   671   671   671 MxSgAt=    47 MxSgA2=    47.
 Leave Link  302 at Thu Apr 15 18:48:40 2021, MaxMem=  4294967296 cpu:        18.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Apr 15 18:48:40 2021, MaxMem=  4294967296 cpu:         4.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-27045.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.002024    0.000074   -0.000068 Ang=  -0.23 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3059.11927794648    
 Leave Link  401 at Thu Apr 15 18:48:47 2021, MaxMem=  4294967296 cpu:       113.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1500776 IEndB=     1500776 NGot=  4294967296 MDV=  4293972461
 LenX=  4293972461 LenY=  4293483161
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    30222828.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for   3172.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.80D-15 for   2363    793.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.22D-15 for   3172.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.05D-11 for   2933   2912.
 E= -3058.38504241762    
 DIIS: error= 2.38D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3058.38504241762     IErMin= 1 ErrMin= 2.38D-04
 ErrMax= 2.38D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-04 BMatP= 3.97D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.38D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.454 Goal=   None    Shift=    0.000
 Gap=     0.453 Goal=   None    Shift=    0.000
 RMSDP=1.61D-04 MaxDP=2.70D-02              OVMax= 1.63D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.56D-04    CP:  1.00D+00
 E= -3058.38518868049     Delta-E=       -0.000146262866 Rises=F Damp=F
 DIIS: error= 3.41D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3058.38518868049     IErMin= 2 ErrMin= 3.41D-05
 ErrMax= 3.41D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-06 BMatP= 3.97D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D+00 0.112D+01
 Coeff:     -0.119D+00 0.112D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.91D-05 MaxDP=8.41D-03 DE=-1.46D-04 OVMax= 3.96D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.71D-05    CP:  1.00D+00  1.06D+00
 E= -3058.38519366602     Delta-E=       -0.000004985527 Rises=F Damp=F
 DIIS: error= 1.62D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3058.38519366602     IErMin= 3 ErrMin= 1.62D-05
 ErrMax= 1.62D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-06 BMatP= 9.77D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.472D-01 0.350D+00 0.698D+00
 Coeff:     -0.472D-01 0.350D+00 0.698D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.12D-06 MaxDP=1.44D-03 DE=-4.99D-06 OVMax= 1.94D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.00D-06    CP:  1.00D+00  1.05D+00  1.06D+00
 E= -3058.38519398542     Delta-E=       -0.000000319401 Rises=F Damp=F
 DIIS: error= 8.93D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3058.38519398542     IErMin= 4 ErrMin= 8.93D-06
 ErrMax= 8.93D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-07 BMatP= 1.87D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.146D-02-0.605D-01 0.343D+00 0.716D+00
 Coeff:      0.146D-02-0.605D-01 0.343D+00 0.716D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.86D-06 MaxDP=8.94D-04 DE=-3.19D-07 OVMax= 9.13D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.88D-06    CP:  1.00D+00  1.05D+00  1.14D+00  8.03D-01
 E= -3058.38519410477     Delta-E=       -0.000000119353 Rises=F Damp=F
 DIIS: error= 3.85D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3058.38519410477     IErMin= 5 ErrMin= 3.85D-06
 ErrMax= 3.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-08 BMatP= 5.74D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.331D-02-0.474D-01 0.111D+00 0.313D+00 0.620D+00
 Coeff:      0.331D-02-0.474D-01 0.111D+00 0.313D+00 0.620D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.53D-07 MaxDP=1.10D-04 DE=-1.19D-07 OVMax= 2.93D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.29D-07    CP:  1.00D+00  1.05D+00  1.15D+00  8.21D-01  1.06D+00
 E= -3058.38519411571     Delta-E=       -0.000000010938 Rises=F Damp=F
 DIIS: error= 1.65D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3058.38519411571     IErMin= 6 ErrMin= 1.65D-06
 ErrMax= 1.65D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-09 BMatP= 3.99D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.591D-03-0.182D-02-0.337D-01-0.490D-01 0.158D+00 0.926D+00
 Coeff:      0.591D-03-0.182D-02-0.337D-01-0.490D-01 0.158D+00 0.926D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.79D-07 MaxDP=2.80D-05 DE=-1.09D-08 OVMax= 2.48D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.89D-07    CP:  1.00D+00  1.05D+00  1.15D+00  8.27D-01  1.13D+00
                    CP:  1.30D+00
 E= -3058.38519412038     Delta-E=       -0.000000004666 Rises=F Damp=F
 DIIS: error= 1.55D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3058.38519412038     IErMin= 7 ErrMin= 1.55D-06
 ErrMax= 1.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-09 BMatP= 5.15D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.343D-03 0.730D-02-0.285D-01-0.658D-01-0.466D-01 0.308D+00
 Coeff-Com:  0.826D+00
 Coeff:     -0.343D-03 0.730D-02-0.285D-01-0.658D-01-0.466D-01 0.308D+00
 Coeff:      0.826D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.28D-07 MaxDP=3.27D-05 DE=-4.67D-09 OVMax= 2.15D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.42D-08    CP:  1.00D+00  1.05D+00  1.15D+00  8.31D-01  1.16D+00
                    CP:  1.34D+00  1.11D+00
 E= -3058.38519412285     Delta-E=       -0.000000002473 Rises=F Damp=F
 DIIS: error= 1.42D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3058.38519412285     IErMin= 8 ErrMin= 1.42D-06
 ErrMax= 1.42D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 2.06D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.246D-03 0.230D-02 0.313D-02 0.202D-05-0.535D-01-0.197D+00
 Coeff-Com:  0.171D+00 0.107D+01
 Coeff:     -0.246D-03 0.230D-02 0.313D-02 0.202D-05-0.535D-01-0.197D+00
 Coeff:      0.171D+00 0.107D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.53D-08 MaxDP=1.20D-05 DE=-2.47D-09 OVMax= 2.72D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.43D-08    CP:  1.00D+00  1.05D+00  1.15D+00  8.31D-01  1.18D+00
                    CP:  1.41D+00  1.31D+00  1.43D+00
 E= -3058.38519412545     Delta-E=       -0.000000002603 Rises=F Damp=F
 DIIS: error= 1.22D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3058.38519412545     IErMin= 9 ErrMin= 1.22D-06
 ErrMax= 1.22D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 1.34D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.141D-03-0.426D-02 0.208D-01 0.457D-01 0.100D-01-0.286D+00
 Coeff-Com: -0.530D+00 0.410D+00 0.133D+01
 Coeff:      0.141D-03-0.426D-02 0.208D-01 0.457D-01 0.100D-01-0.286D+00
 Coeff:     -0.530D+00 0.410D+00 0.133D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.42D-07 MaxDP=2.64D-05 DE=-2.60D-09 OVMax= 4.23D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.34D-08    CP:  1.00D+00  1.05D+00  1.15D+00  8.34D-01  1.17D+00
                    CP:  1.44D+00  1.57D+00  2.30D+00  2.07D+00
 E= -3058.38519412922     Delta-E=       -0.000000003766 Rises=F Damp=F
 DIIS: error= 1.00D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3058.38519412922     IErMin=10 ErrMin= 1.00D-06
 ErrMax= 1.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-10 BMatP= 1.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.654D-03-0.102D-01 0.228D-01 0.631D-01 0.108D+00-0.459D-01
 Coeff-Com: -0.101D+01-0.125D+01 0.159D+01 0.152D+01
 Coeff:      0.654D-03-0.102D-01 0.228D-01 0.631D-01 0.108D+00-0.459D-01
 Coeff:     -0.101D+01-0.125D+01 0.159D+01 0.152D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.02D-07 MaxDP=4.25D-05 DE=-3.77D-09 OVMax= 9.61D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.66D-07    CP:  1.00D+00  1.05D+00  1.15D+00  8.37D-01  1.16D+00
                    CP:  1.47D+00  1.97D+00  3.00D+00  3.00D+00  2.96D+00
 E= -3058.38519413463     Delta-E=       -0.000000005409 Rises=F Damp=F
 DIIS: error= 5.15D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3058.38519413463     IErMin=11 ErrMin= 5.15D-07
 ErrMax= 5.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-10 BMatP= 8.46D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.137D-03-0.947D-03-0.399D-02-0.505D-02 0.285D-01 0.143D+00
 Coeff-Com: -0.144D-01-0.643D+00-0.216D+00 0.457D+00 0.125D+01
 Coeff:      0.137D-03-0.947D-03-0.399D-02-0.505D-02 0.285D-01 0.143D+00
 Coeff:     -0.144D-01-0.643D+00-0.216D+00 0.457D+00 0.125D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.07D-07 MaxDP=3.03D-05 DE=-5.41D-09 OVMax= 6.13D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.00D-07    CP:  1.00D+00  1.05D+00  1.15D+00  8.39D-01  1.17D+00
                    CP:  1.50D+00  2.19D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.95D+00
 E= -3058.38519413588     Delta-E=       -0.000000001250 Rises=F Damp=F
 DIIS: error= 2.64D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3058.38519413588     IErMin=12 ErrMin= 2.64D-07
 ErrMax= 2.64D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-11 BMatP= 2.15D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.810D-04 0.175D-02-0.614D-02-0.146D-01-0.112D-01 0.626D-01
 Coeff-Com:  0.199D+00 0.798D-02-0.415D+00-0.136D+00 0.516D+00 0.796D+00
 Coeff:     -0.810D-04 0.175D-02-0.614D-02-0.146D-01-0.112D-01 0.626D-01
 Coeff:      0.199D+00 0.798D-02-0.415D+00-0.136D+00 0.516D+00 0.796D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.89D-08 MaxDP=5.15D-06 DE=-1.25D-09 OVMax= 1.55D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.60D-08    CP:  1.00D+00  1.05D+00  1.15D+00  8.39D-01  1.17D+00
                    CP:  1.51D+00  2.23D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.17D+00  1.27D+00
 E= -3058.38519413627     Delta-E=       -0.000000000389 Rises=F Damp=F
 DIIS: error= 2.07D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3058.38519413627     IErMin=13 ErrMin= 2.07D-07
 ErrMax= 2.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-11 BMatP= 5.92D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.362D-04 0.508D-03-0.810D-03-0.236D-02-0.623D-02-0.637D-02
 Coeff-Com:  0.418D-01 0.977D-01-0.746D-01-0.772D-01-0.687D-01 0.184D+00
 Coeff-Com:  0.912D+00
 Coeff:     -0.362D-04 0.508D-03-0.810D-03-0.236D-02-0.623D-02-0.637D-02
 Coeff:      0.418D-01 0.977D-01-0.746D-01-0.772D-01-0.687D-01 0.184D+00
 Coeff:      0.912D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.96D-08 MaxDP=4.37D-06 DE=-3.89D-10 OVMax= 4.53D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.25D-09    CP:  1.00D+00  1.05D+00  1.15D+00  8.39D-01  1.17D+00
                    CP:  1.51D+00  2.26D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.21D+00  1.37D+00  1.32D+00
 E= -3058.38519413621     Delta-E=        0.000000000052 Rises=F Damp=F
 DIIS: error= 1.92D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -3058.38519413627     IErMin=14 ErrMin= 1.92D-07
 ErrMax= 1.92D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-11 BMatP= 2.82D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.438D-04-0.106D-02 0.406D-02 0.957D-02 0.587D-02-0.475D-01
 Coeff-Com: -0.127D+00 0.352D-01 0.267D+00 0.679D-01-0.402D+00-0.488D+00
 Coeff-Com:  0.332D+00 0.134D+01
 Coeff:      0.438D-04-0.106D-02 0.406D-02 0.957D-02 0.587D-02-0.475D-01
 Coeff:     -0.127D+00 0.352D-01 0.267D+00 0.679D-01-0.402D+00-0.488D+00
 Coeff:      0.332D+00 0.134D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.46D-08 MaxDP=2.80D-06 DE= 5.18D-11 OVMax= 6.92D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.05D-08    CP:  1.00D+00  1.05D+00  1.15D+00  8.39D-01  1.16D+00
                    CP:  1.51D+00  2.28D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.26D+00  1.49D+00  1.83D+00  2.34D+00
 E= -3058.38519413636     Delta-E=       -0.000000000149 Rises=F Damp=F
 DIIS: error= 1.69D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3058.38519413636     IErMin=15 ErrMin= 1.69D-07
 ErrMax= 1.69D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-11 BMatP= 2.31D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.602D-04-0.965D-03 0.214D-02 0.567D-02 0.107D-01-0.289D-02
 Coeff-Com: -0.889D-01-0.135D+00 0.185D+00 0.111D+00-0.664D-03-0.371D+00
 Coeff-Com: -0.121D+01 0.388D+00 0.211D+01
 Coeff:      0.602D-04-0.965D-03 0.214D-02 0.567D-02 0.107D-01-0.289D-02
 Coeff:     -0.889D-01-0.135D+00 0.185D+00 0.111D+00-0.664D-03-0.371D+00
 Coeff:     -0.121D+01 0.388D+00 0.211D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.24D-08 MaxDP=9.68D-06 DE=-1.49D-10 OVMax= 1.48D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.84D-08    CP:  1.00D+00  1.05D+00  1.15D+00  8.40D-01  1.16D+00
                    CP:  1.51D+00  2.32D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.39D+00  1.65D+00  2.77D+00  3.00D+00  2.36D+00
 E= -3058.38519413636     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 1.17D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -3058.38519413636     IErMin=16 ErrMin= 1.17D-07
 ErrMax= 1.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-12 BMatP= 1.71D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-04 0.543D-03-0.291D-02-0.637D-02-0.173D-03 0.459D-01
 Coeff-Com:  0.755D-01-0.102D+00-0.177D+00 0.649D-02 0.386D+00 0.297D+00
 Coeff-Com: -0.954D+00-0.112D+01 0.106D+01 0.149D+01
 Coeff:     -0.118D-04 0.543D-03-0.291D-02-0.637D-02-0.173D-03 0.459D-01
 Coeff:      0.755D-01-0.102D+00-0.177D+00 0.649D-02 0.386D+00 0.297D+00
 Coeff:     -0.954D+00-0.112D+01 0.106D+01 0.149D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.54D-08 MaxDP=1.48D-05 DE= 9.09D-13 OVMax= 1.73D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.08D-08    CP:  1.00D+00  1.05D+00  1.15D+00  8.42D-01  1.16D+00
                    CP:  1.51D+00  2.37D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.52D+00  1.88D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.35D+00
 E= -3058.38519413647     Delta-E=       -0.000000000104 Rises=F Damp=F
 DIIS: error= 5.59D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3058.38519413647     IErMin=17 ErrMin= 5.59D-08
 ErrMax= 5.59D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-12 BMatP= 8.55D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.228D-04 0.503D-03-0.181D-02-0.416D-02-0.331D-02 0.185D-01
 Coeff-Com:  0.544D-01 0.157D-02-0.124D+00-0.277D-01 0.147D+00 0.223D+00
 Coeff-Com: -0.130D-01-0.546D+00-0.213D+00 0.582D+00 0.905D+00
 Coeff:     -0.228D-04 0.503D-03-0.181D-02-0.416D-02-0.331D-02 0.185D-01
 Coeff:      0.544D-01 0.157D-02-0.124D+00-0.277D-01 0.147D+00 0.223D+00
 Coeff:     -0.130D-01-0.546D+00-0.213D+00 0.582D+00 0.905D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.02D-08 MaxDP=2.33D-06 DE=-1.04D-10 OVMax= 5.66D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.85D-09    CP:  1.00D+00  1.05D+00  1.15D+00  8.42D-01  1.16D+00
                    CP:  1.52D+00  2.38D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.56D+00  1.97D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.79D+00  1.45D+00
 E= -3058.38519413642     Delta-E=        0.000000000041 Rises=F Damp=F
 DIIS: error= 3.63D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -3058.38519413647     IErMin=18 ErrMin= 3.63D-08
 ErrMax= 3.63D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.96D-13 BMatP= 2.46D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.238D-05-0.143D-03 0.799D-03 0.177D-02 0.197D-06-0.137D-01
 Coeff-Com: -0.205D-01 0.304D-01 0.566D-01-0.109D-01-0.113D+00-0.838D-01
 Coeff-Com:  0.309D+00 0.333D+00-0.355D+00-0.448D+00 0.337D-01 0.128D+01
 Coeff:      0.238D-05-0.143D-03 0.799D-03 0.177D-02 0.197D-06-0.137D-01
 Coeff:     -0.205D-01 0.304D-01 0.566D-01-0.109D-01-0.113D+00-0.838D-01
 Coeff:      0.309D+00 0.333D+00-0.355D+00-0.448D+00 0.337D-01 0.128D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.45D-09 MaxDP=1.46D-06 DE= 4.09D-11 OVMax= 2.11D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.99D-09    CP:  1.00D+00  1.05D+00  1.15D+00  8.42D-01  1.16D+00
                    CP:  1.52D+00  2.39D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.58D+00  1.99D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.95D+00  1.60D+00  1.50D+00
 E= -3058.38519413642     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 3.10D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -3058.38519413647     IErMin=19 ErrMin= 3.10D-08
 ErrMax= 3.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-13 BMatP= 9.96D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.861D-05-0.211D-03 0.831D-03 0.188D-02 0.121D-02-0.954D-02
 Coeff-Com: -0.237D-01 0.597D-02 0.551D-01 0.902D-02-0.776D-01-0.962D-01
 Coeff-Com:  0.714D-01 0.269D+00-0.755D-02-0.304D+00-0.310D+00 0.300D+00
 Coeff-Com:  0.111D+01
 Coeff:      0.861D-05-0.211D-03 0.831D-03 0.188D-02 0.121D-02-0.954D-02
 Coeff:     -0.237D-01 0.597D-02 0.551D-01 0.902D-02-0.776D-01-0.962D-01
 Coeff:      0.714D-01 0.269D+00-0.755D-02-0.304D+00-0.310D+00 0.300D+00
 Coeff:      0.111D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.50D-09 MaxDP=8.19D-07 DE= 9.09D-13 OVMax= 9.71D-07

 Error on total polarization charges =  0.01430
 SCF Done:  E(UBHandHLYP) =  -3058.38519414     A.U. after   19 cycles
            NFock= 19  Conv=0.45D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 3.053478882423D+03 PE=-1.246023158160D+04 EE= 3.724661500545D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Apr 15 19:01:36 2021, MaxMem=  4294967296 cpu:     12198.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   673
 NBasis=   673 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    673 NOA=    97 NOB=    96 NVA=   576 NVB=   577

 **** Warning!!: The largest alpha MO coefficient is  0.17168793D+03


 **** Warning!!: The largest beta MO coefficient is  0.17095978D+03

 Leave Link  801 at Thu Apr 15 19:01:37 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    47.
 Will process     48 centers per pass.
 Leave Link 1101 at Thu Apr 15 19:01:40 2021, MaxMem=  4294967296 cpu:        55.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Apr 15 19:01:41 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    47.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966816.
 G2DrvN: will do    48 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     255
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Apr 15 19:23:40 2021, MaxMem=  4294967296 cpu:     20826.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=11111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965476 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat= 144 IRICut=     360 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  144 NMatS0=    144 NMatT0=    0 NMatD0=  144 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   144 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    141 vectors produced by pass  0 Test12= 1.11D-13 1.00D-09 XBig12= 1.57D+02 2.49D+00.
 AX will form   141 AO Fock derivatives at one time.
    141 vectors produced by pass  1 Test12= 1.11D-13 1.00D-09 XBig12= 1.03D+01 3.70D-01.
    141 vectors produced by pass  2 Test12= 1.11D-13 1.00D-09 XBig12= 2.68D-01 1.40D-01.
    141 vectors produced by pass  3 Test12= 1.11D-13 1.00D-09 XBig12= 3.85D-03 6.57D-03.
    141 vectors produced by pass  4 Test12= 1.11D-13 1.00D-09 XBig12= 4.42D-05 7.25D-04.
    141 vectors produced by pass  5 Test12= 1.11D-13 1.00D-09 XBig12= 4.32D-07 5.27D-05.
    121 vectors produced by pass  6 Test12= 1.11D-13 1.00D-09 XBig12= 3.89D-09 3.95D-06.
     39 vectors produced by pass  7 Test12= 1.11D-13 1.00D-09 XBig12= 4.24D-11 3.83D-07.
      3 vectors produced by pass  8 Test12= 1.11D-13 1.00D-09 XBig12= 4.04D-13 4.53D-08.
      3 vectors produced by pass  9 Test12= 1.11D-13 1.00D-09 XBig12= 1.27D-14 6.77D-09.
      2 vectors produced by pass 10 Test12= 1.11D-13 1.00D-09 XBig12= 1.23D-15 1.94D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension  1014 with   144 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      229.59 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Apr 15 21:52:34 2021, MaxMem=  4294967296 cpu:    142188.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     255
 Leave Link  701 at Thu Apr 15 21:53:00 2021, MaxMem=  4294967296 cpu:       413.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Apr 15 21:53:01 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Apr 15 22:06:32 2021, MaxMem=  4294967296 cpu:     12839.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 5.46357439D+00-5.17971177D+00 3.12779420D+00
 Polarizability= 2.42653336D+02 1.79826485D+00 2.37024252D+02
                -4.02111349D+00 5.22685622D+00 2.09080823D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000001394    0.000003789   -0.000000106
      2        6          -0.000001931    0.000004115   -0.000003264
      3        1          -0.000001765    0.000004158    0.000004310
      4        1          -0.000000024   -0.000000458   -0.000000181
      5        1          -0.000001560    0.000006927   -0.000001074
      6        6          -0.000000488    0.000002273   -0.000010055
      7        1           0.000000126   -0.000001252   -0.000008167
      8        1           0.000000916    0.000002289   -0.000013038
      9        1          -0.000000959    0.000004884   -0.000010954
     10        6           0.000003136   -0.000003712   -0.000007744
     11        1          -0.000000864    0.000003306   -0.000007012
     12        6          -0.000000588   -0.000006025    0.000008436
     13        7           0.000002488   -0.000005646   -0.000007464
     14        1          -0.000000040   -0.000006850   -0.000002163
     15        1          -0.000002415   -0.000001043   -0.000010407
     16        1           0.000000321   -0.000003491   -0.000003331
     17        8           0.000002292   -0.000000263    0.000004674
     18        8           0.000001717   -0.000003962    0.000005338
     19        1           0.000000369   -0.000003428    0.000007640
     20        6           0.000004726   -0.000002271    0.000002815
     21        6           0.000001815   -0.000003524    0.000002523
     22        6          -0.000000953   -0.000003106    0.000004429
     23        1           0.000018965    0.000007291    0.000014863
     24        1           0.000001703   -0.000005849    0.000007261
     25        1           0.000001268   -0.000007865    0.000007393
     26        6          -0.000006560   -0.000007074   -0.000003851
     27        1           0.000000973    0.000006061    0.000004978
     28        1          -0.000000722   -0.000000158   -0.000002221
     29        1           0.000000981    0.000007456   -0.000002603
     30        1          -0.000006533   -0.000005606   -0.000010864
     31        7           0.000005399    0.000013807    0.000011942
     32        1          -0.000008724    0.000017846    0.000006383
     33        1          -0.000001358    0.000014011   -0.000001532
     34        6          -0.000002066   -0.000005138    0.000014797
     35        1           0.000008282    0.000002654    0.000035300
     36        8           0.000006322   -0.000003691    0.000005537
     37        8          -0.000000101    0.000007452    0.000002249
     38        1          -0.000025248   -0.000018025   -0.000005164
     39        1          -0.000005515   -0.000000579   -0.000002617
     40       29           0.000000942   -0.000001346   -0.000003659
     41       17           0.000004351    0.000000986   -0.000014351
     42        8           0.000003162   -0.000013007   -0.000001956
     43        8           0.000000734    0.000007258   -0.000003622
     44        1          -0.000002993    0.000007902   -0.000005698
     45        1          -0.000002370    0.000010123   -0.000002321
     46        1           0.000002459   -0.000009251    0.000000295
     47        1           0.000001724   -0.000011967   -0.000005743
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000035300 RMS     0.000007243
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Apr 15 22:06:33 2021, MaxMem=  4294967296 cpu:        10.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000084325 RMS     0.000010766
 Search for a local minimum.
 Step number  10 out of a maximum of  282
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10766D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  3.74D-06 DEPred=-1.67D-06 R=-2.23D+00
 Trust test=-2.23D+00 RLast= 2.65D-02 DXMaxT set to 4.21D-01
 ITU= -1  1  1  1  0  0  0  0  0  0
     Eigenvalues ---    0.00032   0.00056   0.00097   0.00127   0.00131
     Eigenvalues ---    0.00175   0.00177   0.00207   0.00260   0.00267
     Eigenvalues ---    0.00273   0.00293   0.00361   0.00389   0.00415
     Eigenvalues ---    0.00592   0.00616   0.00818   0.00965   0.01111
     Eigenvalues ---    0.01243   0.01372   0.01505   0.01640   0.01915
     Eigenvalues ---    0.01966   0.02033   0.02367   0.02750   0.02770
     Eigenvalues ---    0.02983   0.03204   0.03260   0.03319   0.03703
     Eigenvalues ---    0.03818   0.03956   0.04360   0.04423   0.04494
     Eigenvalues ---    0.04632   0.04660   0.04692   0.04717   0.04736
     Eigenvalues ---    0.04769   0.04810   0.04855   0.04894   0.04943
     Eigenvalues ---    0.04970   0.05041   0.05064   0.05179   0.05249
     Eigenvalues ---    0.05382   0.05496   0.05599   0.05911   0.06173
     Eigenvalues ---    0.06565   0.06798   0.07672   0.08901   0.09057
     Eigenvalues ---    0.09834   0.11129   0.12736   0.12765   0.13082
     Eigenvalues ---    0.13135   0.13246   0.13630   0.13677   0.14381
     Eigenvalues ---    0.14670   0.15386   0.15420   0.15457   0.15723
     Eigenvalues ---    0.15797   0.15985   0.16025   0.16981   0.18108
     Eigenvalues ---    0.19177   0.19240   0.19496   0.20227   0.20309
     Eigenvalues ---    0.21800   0.22642   0.24634   0.26500   0.27618
     Eigenvalues ---    0.29331   0.30287   0.30992   0.31543   0.31604
     Eigenvalues ---    0.31897   0.32489   0.33880   0.34451   0.35044
     Eigenvalues ---    0.35107   0.35207   0.35244   0.35313   0.35378
     Eigenvalues ---    0.35393   0.35485   0.35597   0.35624   0.35953
     Eigenvalues ---    0.36229   0.36355   0.36431   0.36466   0.36507
     Eigenvalues ---    0.45192   0.45698   0.46584   0.47320   0.48182
     Eigenvalues ---    0.50013   0.51400   0.55006   0.55074   0.55475
     Eigenvalues ---    0.57099   0.57221   0.57469   0.80483   0.86693
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9    8    7    6
 RFO step:  Lambda=-9.97937625D-08.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  4.30D-04 SmlDif=  1.00D-05
 RMS Error=  0.4513334838D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.87712    0.21357   -0.08100   -0.00986    0.00017
 Iteration  1 RMS(Cart)=  0.00212666 RMS(Int)=  0.00000151
 Iteration  2 RMS(Cart)=  0.00000213 RMS(Int)=  0.00000106
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000106
 ITry= 1 IFail=0 DXMaxC= 7.15D-03 DCOld= 1.00D+10 DXMaxT= 4.21D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88081   0.00000   0.00000   0.00000   0.00000   2.88082
    R2        2.04799   0.00000   0.00000   0.00000  -0.00001   2.04799
    R3        2.05289   0.00000   0.00001   0.00000   0.00001   2.05290
    R4        2.04980   0.00000   0.00000   0.00000   0.00000   2.04980
    R5        2.88612   0.00000   0.00000   0.00001   0.00001   2.88613
    R6        2.92512   0.00000   0.00000  -0.00001  -0.00001   2.92511
    R7        2.05440   0.00000   0.00001   0.00000   0.00001   2.05441
    R8        2.05375   0.00000   0.00000   0.00000   0.00000   2.05375
    R9        2.05122   0.00000   0.00000   0.00000   0.00000   2.05121
   R10        2.04971   0.00000   0.00000   0.00000   0.00000   2.04971
   R11        2.85089   0.00000   0.00001   0.00001   0.00002   2.85091
   R12        2.78333  -0.00001   0.00000   0.00000   0.00000   2.78333
   R13        2.05054   0.00000   0.00000   0.00000   0.00000   2.05054
   R14        2.29930   0.00001  -0.00001   0.00000  -0.00001   2.29929
   R15        2.45170   0.00000   0.00001   0.00000   0.00001   2.45171
   R16        1.90231   0.00000   0.00001  -0.00001   0.00000   1.90231
   R17        1.90623   0.00000  -0.00001   0.00000  -0.00001   1.90622
   R18        3.87368   0.00000  -0.00005  -0.00005  -0.00010   3.87357
   R19        3.86177   0.00000   0.00002   0.00003   0.00006   3.86182
   R20        1.81656   0.00000   0.00000   0.00000   0.00000   1.81656
   R21        2.92140   0.00001   0.00001   0.00002   0.00003   2.92143
   R22        2.81785   0.00000  -0.00001   0.00002   0.00001   2.81786
   R23        2.86230   0.00002   0.00002   0.00000   0.00002   2.86233
   R24        2.04636   0.00000   0.00000   0.00001   0.00001   2.04636
   R25        2.88095   0.00000   0.00001  -0.00003  -0.00002   2.88093
   R26        2.88043  -0.00001  -0.00001   0.00001   0.00000   2.88043
   R27        2.05625   0.00000   0.00001   0.00001   0.00001   2.05626
   R28        2.05176  -0.00001   0.00000  -0.00002  -0.00002   2.05175
   R29        2.04805   0.00000   0.00000   0.00001   0.00001   2.04806
   R30        2.05237   0.00000   0.00000   0.00001   0.00001   2.05238
   R31        2.04822   0.00000   0.00000   0.00000  -0.00001   2.04822
   R32        2.05085   0.00000  -0.00001  -0.00002  -0.00003   2.05082
   R33        2.05205   0.00001  -0.00001  -0.00001  -0.00002   2.05203
   R34        1.91699   0.00000  -0.00001   0.00002   0.00000   1.91699
   R35        1.91785  -0.00001   0.00000   0.00000  -0.00001   1.91784
   R36        1.92114  -0.00001  -0.00001   0.00000  -0.00001   1.92113
   R37        2.45717   0.00003  -0.00001   0.00000  -0.00002   2.45715
   R38        2.28026   0.00000   0.00001   0.00000   0.00001   2.28027
   R39        1.81124  -0.00001  -0.00001   0.00000  -0.00001   1.81123
   R40        4.41727   0.00001   0.00094  -0.00001   0.00093   4.41821
   R41        3.93906  -0.00001   0.00000  -0.00018  -0.00018   3.93888
   R42        4.30847   0.00000  -0.00001   0.00008   0.00007   4.30855
   R43        4.42204  -0.00001   0.00010   0.00001   0.00011   4.42215
   R44        4.37587   0.00000  -0.00012  -0.00004  -0.00016   4.37571
   R45        1.80384   0.00000  -0.00001   0.00000   0.00000   1.80383
   R46        1.80345   0.00000   0.00000   0.00000   0.00000   1.80345
   R47        1.80339   0.00000  -0.00001   0.00000  -0.00001   1.80338
   R48        1.80296   0.00000   0.00000   0.00000   0.00000   1.80295
    A1        1.96661   0.00000   0.00000   0.00000   0.00001   1.96661
    A2        1.94482   0.00000  -0.00002   0.00000  -0.00002   1.94480
    A3        1.90086   0.00000   0.00001   0.00000   0.00000   1.90086
    A4        1.88848   0.00000   0.00000   0.00000   0.00000   1.88848
    A5        1.87715   0.00000   0.00001   0.00000   0.00001   1.87716
    A6        1.88298   0.00000   0.00001   0.00000   0.00000   1.88298
    A7        1.91601   0.00000  -0.00002   0.00000  -0.00002   1.91599
    A8        1.98142   0.00000  -0.00004   0.00001  -0.00003   1.98139
    A9        1.89261   0.00000   0.00003   0.00000   0.00003   1.89263
   A10        1.91088   0.00000   0.00003  -0.00001   0.00002   1.91089
   A11        1.90363   0.00000   0.00000   0.00000   0.00000   1.90363
   A12        1.85717   0.00000   0.00001   0.00000   0.00001   1.85718
   A13        1.93033   0.00000   0.00000   0.00000   0.00000   1.93032
   A14        1.98032   0.00000   0.00003   0.00000   0.00003   1.98035
   A15        1.91164   0.00000  -0.00002   0.00000  -0.00002   1.91162
   A16        1.88251   0.00000   0.00000   0.00000   0.00000   1.88250
   A17        1.88605   0.00000  -0.00001   0.00000   0.00000   1.88605
   A18        1.86981   0.00000  -0.00001  -0.00001  -0.00001   1.86979
   A19        1.96948   0.00000  -0.00006   0.00006   0.00000   1.96948
   A20        1.93138   0.00000   0.00002  -0.00001   0.00001   1.93139
   A21        1.89947   0.00000  -0.00002  -0.00001  -0.00003   1.89944
   A22        1.85146   0.00000   0.00005  -0.00001   0.00003   1.85149
   A23        1.87393   0.00000   0.00003  -0.00003   0.00000   1.87393
   A24        1.93751   0.00000  -0.00001   0.00000  -0.00001   1.93750
   A25        2.13473   0.00000   0.00001   0.00001   0.00002   2.13475
   A26        2.01231   0.00000  -0.00002   0.00000  -0.00002   2.01229
   A27        2.13609   0.00000   0.00001  -0.00001   0.00000   2.13609
   A28        1.93721   0.00000  -0.00001  -0.00001  -0.00002   1.93719
   A29        1.93116   0.00000   0.00000   0.00001   0.00002   1.93118
   A30        1.95974   0.00001   0.00009   0.00001   0.00010   1.95985
   A31        1.85872   0.00000  -0.00005   0.00002  -0.00003   1.85869
   A32        1.93000   0.00000  -0.00016   0.00005  -0.00011   1.92990
   A33        1.84214   0.00000   0.00011  -0.00008   0.00003   1.84217
   A34        2.00024   0.00000  -0.00003   0.00000  -0.00003   2.00022
   A35        1.93121   0.00000   0.00000   0.00000   0.00000   1.93121
   A36        1.92705   0.00001  -0.00001  -0.00007  -0.00008   1.92697
   A37        1.97974  -0.00002  -0.00006  -0.00007  -0.00013   1.97961
   A38        1.91231   0.00001   0.00009   0.00003   0.00012   1.91243
   A39        1.85830  -0.00002  -0.00010   0.00002  -0.00008   1.85823
   A40        1.86238  -0.00001  -0.00004   0.00005   0.00001   1.86239
   A41        1.91993   0.00003   0.00012   0.00003   0.00015   1.92008
   A42        1.94483   0.00004   0.00002   0.00007   0.00009   1.94492
   A43        1.97545  -0.00003  -0.00006  -0.00001  -0.00007   1.97538
   A44        1.81952   0.00000   0.00007  -0.00005   0.00002   1.81954
   A45        1.94664  -0.00001  -0.00006   0.00005  -0.00001   1.94663
   A46        1.87070  -0.00001   0.00005  -0.00007  -0.00003   1.87067
   A47        1.89874   0.00001   0.00000   0.00000   0.00000   1.89873
   A48        1.95422   0.00000   0.00005  -0.00006  -0.00002   1.95420
   A49        1.89970   0.00000   0.00000  -0.00005  -0.00004   1.89966
   A50        1.95857   0.00000  -0.00008   0.00012   0.00004   1.95861
   A51        1.87520  -0.00001   0.00001   0.00001   0.00002   1.87522
   A52        1.90670   0.00000   0.00002   0.00000   0.00002   1.90673
   A53        1.86544   0.00000   0.00000  -0.00002  -0.00002   1.86542
   A54        1.90136   0.00000   0.00002   0.00001   0.00003   1.90140
   A55        1.97272   0.00000   0.00005  -0.00001   0.00004   1.97276
   A56        1.95112  -0.00001  -0.00007   0.00004  -0.00003   1.95110
   A57        1.86662   0.00000   0.00003   0.00001   0.00005   1.86667
   A58        1.87899   0.00000  -0.00001   0.00003   0.00002   1.87901
   A59        1.88893   0.00000  -0.00002  -0.00008  -0.00011   1.88883
   A60        1.93758   0.00001   0.00002   0.00001   0.00003   1.93761
   A61        1.95119  -0.00001  -0.00003   0.00001  -0.00002   1.95117
   A62        1.93966   0.00000  -0.00004  -0.00005  -0.00009   1.93957
   A63        1.87071   0.00000   0.00003  -0.00003   0.00000   1.87071
   A64        1.89438   0.00000   0.00002   0.00002   0.00004   1.89442
   A65        1.86713   0.00000   0.00001   0.00004   0.00005   1.86718
   A66        2.07689   0.00008   0.00007   0.00002   0.00010   2.07699
   A67        2.09244  -0.00007  -0.00009   0.00001  -0.00009   2.09236
   A68        2.11340  -0.00002   0.00002  -0.00003  -0.00002   2.11339
   A69        2.00115   0.00003   0.00001   0.00005   0.00006   2.00121
   A70        2.01999  -0.00002  -0.00035  -0.00006  -0.00042   2.01957
   A71        2.20307  -0.00002   0.00021  -0.00043  -0.00022   2.20285
   A72        2.38562   0.00003   0.00035  -0.00024   0.00011   2.38573
   A73        1.39825   0.00000   0.00006  -0.00002   0.00004   1.39829
   A74        1.69167   0.00000  -0.00024   0.00002  -0.00021   1.69146
   A75        1.51761   0.00000   0.00011  -0.00011   0.00000   1.51761
   A76        1.65426   0.00000  -0.00011   0.00003  -0.00008   1.65418
   A77        1.54822   0.00001   0.00029   0.00005   0.00035   1.54856
   A78        1.49337  -0.00001  -0.00053   0.00031  -0.00022   1.49315
   A79        1.52068   0.00000  -0.00014  -0.00009  -0.00023   1.52045
   A80        1.64503  -0.00001  -0.00012  -0.00006  -0.00018   1.64485
   A81        1.59825  -0.00001  -0.00006  -0.00005  -0.00011   1.59814
   A82        1.48750   0.00000  -0.00002   0.00018   0.00016   1.48766
   A83        1.64458   0.00000   0.00022  -0.00023  -0.00001   1.64456
   A84        1.62712   0.00000   0.00046   0.00000   0.00047   1.62758
   A85        2.04060   0.00000   0.00006   0.00022   0.00027   2.04088
   A86        1.98535   0.00001   0.00027  -0.00011   0.00016   1.98550
   A87        1.85343   0.00000  -0.00002   0.00003   0.00001   1.85344
   A88        1.96849   0.00000   0.00054   0.00010   0.00064   1.96912
   A89        2.13972   0.00000  -0.00005  -0.00010  -0.00015   2.13956
   A90        1.85584   0.00000  -0.00002   0.00001  -0.00001   1.85584
   A91        2.16642   0.00001  -0.00005  -0.00043  -0.00048   2.16594
   A92        2.94647   0.00001   0.00036   0.00003   0.00039   2.94686
   A93        3.08992   0.00000  -0.00018   0.00000  -0.00017   3.08975
   A94        3.17187   0.00001   0.00000  -0.00009  -0.00008   3.17178
   A95        3.13028  -0.00001   0.00012  -0.00023  -0.00010   3.13017
   A96        3.14305   0.00000   0.00031  -0.00009   0.00023   3.14328
   A97        3.00653  -0.00001  -0.00068   0.00024  -0.00044   3.00609
    D1       -3.00286   0.00000   0.00005   0.00000   0.00005  -3.00281
    D2        1.13531   0.00000   0.00006   0.00000   0.00006   1.13537
    D3       -0.92469   0.00000   0.00006  -0.00001   0.00005  -0.92463
    D4        1.15364   0.00000   0.00007  -0.00001   0.00006   1.15370
    D5       -0.99138   0.00000   0.00008   0.00000   0.00008  -0.99130
    D6       -3.05137   0.00000   0.00008  -0.00001   0.00006  -3.05130
    D7       -0.92151   0.00000   0.00007  -0.00001   0.00007  -0.92144
    D8       -3.06653   0.00000   0.00008   0.00000   0.00008  -3.06644
    D9        1.15667   0.00000   0.00008  -0.00001   0.00007   1.15674
   D10       -1.04111   0.00000  -0.00004  -0.00006  -0.00010  -1.04121
   D11        3.12405   0.00000  -0.00005  -0.00006  -0.00012   3.12394
   D12        1.03578   0.00000  -0.00006  -0.00005  -0.00011   1.03567
   D13        1.14501   0.00000  -0.00009  -0.00006  -0.00014   1.14487
   D14       -0.97301   0.00000  -0.00010  -0.00006  -0.00016  -0.97317
   D15       -3.06128   0.00000  -0.00010  -0.00005  -0.00015  -3.06143
   D16       -3.11250   0.00000  -0.00006  -0.00006  -0.00012  -3.11262
   D17        1.05266   0.00000  -0.00008  -0.00006  -0.00014   1.05253
   D18       -1.03561   0.00000  -0.00008  -0.00005  -0.00013  -1.03574
   D19       -0.83485   0.00000  -0.00046   0.00002  -0.00044  -0.83529
   D20       -2.90637   0.00000  -0.00049   0.00000  -0.00049  -2.90686
   D21        1.24333   0.00000  -0.00048   0.00002  -0.00046   1.24287
   D22       -2.98269   0.00000  -0.00042   0.00002  -0.00040  -2.98310
   D23        1.22897   0.00000  -0.00045   0.00000  -0.00045   1.22852
   D24       -0.90451   0.00000  -0.00044   0.00002  -0.00042  -0.90493
   D25        1.24553   0.00000  -0.00045   0.00003  -0.00042   1.24511
   D26       -0.82599   0.00000  -0.00048   0.00001  -0.00047  -0.82646
   D27       -2.95948   0.00000  -0.00046   0.00002  -0.00044  -2.95992
   D28       -1.74403   0.00000   0.00005  -0.00019  -0.00014  -1.74417
   D29        1.40846   0.00000   0.00003  -0.00015  -0.00012   1.40834
   D30        0.37346   0.00000   0.00007  -0.00018  -0.00011   0.37335
   D31       -2.75724   0.00000   0.00005  -0.00013  -0.00008  -2.75732
   D32        2.44621   0.00000   0.00009  -0.00020  -0.00011   2.44611
   D33       -0.68449   0.00000   0.00008  -0.00015  -0.00008  -0.68457
   D34       -0.41631   0.00000   0.00071  -0.00010   0.00061  -0.41571
   D35       -2.47598   0.00000   0.00077  -0.00013   0.00064  -2.47534
   D36        1.75393   0.00000   0.00057  -0.00004   0.00053   1.75446
   D37       -2.55812   0.00000   0.00074  -0.00016   0.00058  -2.55753
   D38        1.66540   0.00000   0.00080  -0.00018   0.00062   1.66602
   D39       -0.38787   0.00000   0.00060  -0.00010   0.00051  -0.38736
   D40        1.69476   0.00000   0.00069  -0.00012   0.00057   1.69532
   D41       -0.36491   0.00000   0.00075  -0.00014   0.00060  -0.36431
   D42       -2.41818   0.00000   0.00055  -0.00006   0.00049  -2.41769
   D43       -0.16128   0.00000  -0.00071   0.00035  -0.00036  -0.16164
   D44        2.96866  -0.00001  -0.00069   0.00030  -0.00039   2.96826
   D45       -3.12763   0.00000  -0.00006   0.00001  -0.00006  -3.12769
   D46        0.02486   0.00000  -0.00008   0.00005  -0.00003   0.02483
   D47        0.27032   0.00000  -0.00074   0.00020  -0.00054   0.26978
   D48       -2.87273   0.00000  -0.00106   0.00029  -0.00077  -2.87350
   D49        1.77171  -0.00001  -0.00130   0.00054  -0.00077   1.77094
   D50       -1.23482   0.00000  -0.00062   0.00030  -0.00033  -1.23515
   D51        2.44455   0.00000  -0.00081   0.00023  -0.00058   2.44398
   D52       -0.69850   0.00000  -0.00112   0.00032  -0.00080  -0.69930
   D53       -2.33724  -0.00001  -0.00136   0.00057  -0.00080  -2.33804
   D54        0.93941   0.00000  -0.00069   0.00033  -0.00036   0.93905
   D55       -1.83516   0.00000  -0.00087   0.00023  -0.00064  -1.83580
   D56        1.30497   0.00000  -0.00119   0.00032  -0.00087   1.30410
   D57       -0.33377  -0.00001  -0.00143   0.00057  -0.00087  -0.33463
   D58        2.94289   0.00000  -0.00075   0.00033  -0.00043   2.94246
   D59       -0.06761   0.00000   0.00080  -0.00030   0.00050  -0.06711
   D60        3.08530   0.00001   0.00068  -0.00007   0.00061   3.08591
   D61       -1.59779   0.00000   0.00060  -0.00013   0.00047  -1.59732
   D62        1.59679   0.00001   0.00071  -0.00025   0.00046   1.59725
   D63        2.96640   0.00001  -0.00046  -0.00047  -0.00093   2.96547
   D64       -1.10615   0.00000  -0.00057  -0.00036  -0.00093  -1.10707
   D65        0.95428   0.00000  -0.00056  -0.00040  -0.00095   0.95332
   D66       -1.23273  -0.00002  -0.00063  -0.00054  -0.00117  -1.23390
   D67        0.97791  -0.00003  -0.00074  -0.00042  -0.00117   0.97674
   D68        3.03833  -0.00003  -0.00073  -0.00046  -0.00119   3.03714
   D69        0.92009   0.00001  -0.00045  -0.00052  -0.00097   0.91912
   D70        3.13073   0.00000  -0.00057  -0.00040  -0.00097   3.12976
   D71       -1.09203   0.00000  -0.00056  -0.00044  -0.00100  -1.09303
   D72       -0.72977  -0.00001  -0.00067  -0.00013  -0.00080  -0.73057
   D73       -2.81780  -0.00001  -0.00070  -0.00010  -0.00080  -2.81860
   D74        1.38050  -0.00001  -0.00067  -0.00013  -0.00079   1.37971
   D75       -2.88591   0.00002  -0.00052  -0.00001  -0.00054  -2.88644
   D76        1.30926   0.00001  -0.00055   0.00001  -0.00054   1.30872
   D77       -0.77563   0.00002  -0.00052  -0.00001  -0.00053  -0.77616
   D78        1.34714   0.00000  -0.00059  -0.00009  -0.00068   1.34646
   D79       -0.74088  -0.00001  -0.00062  -0.00007  -0.00069  -0.74157
   D80       -2.82577   0.00000  -0.00059  -0.00009  -0.00068  -2.82645
   D81        1.37255   0.00001  -0.00015   0.00042   0.00027   1.37282
   D82       -1.73728   0.00002  -0.00005   0.00052   0.00046  -1.73681
   D83       -2.78769   0.00000  -0.00027   0.00031   0.00004  -2.78765
   D84        0.38567   0.00001  -0.00017   0.00040   0.00023   0.38591
   D85       -0.77608  -0.00001  -0.00031   0.00041   0.00009  -0.77599
   D86        2.39728   0.00000  -0.00022   0.00050   0.00028   2.39756
   D87       -0.89961  -0.00002  -0.00042  -0.00020  -0.00063  -0.90024
   D88       -2.97012  -0.00001  -0.00046  -0.00015  -0.00061  -2.97073
   D89        1.25200  -0.00001  -0.00042  -0.00016  -0.00058   1.25142
   D90       -3.12592   0.00000  -0.00031  -0.00029  -0.00060  -3.12651
   D91        1.08676   0.00001  -0.00035  -0.00023  -0.00058   1.08618
   D92       -0.97430   0.00001  -0.00031  -0.00024  -0.00055  -0.97485
   D93        1.08073   0.00000  -0.00031  -0.00026  -0.00057   1.08015
   D94       -0.98978   0.00000  -0.00035  -0.00021  -0.00056  -0.99034
   D95       -3.05085   0.00000  -0.00031  -0.00022  -0.00053  -3.05138
   D96        3.06458  -0.00001  -0.00078   0.00018  -0.00060   3.06399
   D97        0.99225  -0.00001  -0.00087   0.00017  -0.00070   0.99155
   D98       -1.14421  -0.00001  -0.00082   0.00025  -0.00057  -1.14478
   D99       -1.00892   0.00001  -0.00085   0.00031  -0.00054  -1.00946
   D100      -3.08125   0.00001  -0.00094   0.00029  -0.00064  -3.08189
   D101       1.06547   0.00001  -0.00089   0.00037  -0.00051   1.06496
   D102       1.05086   0.00000  -0.00082   0.00025  -0.00058   1.05028
   D103      -1.02147   0.00000  -0.00091   0.00023  -0.00068  -1.02215
   D104       3.12525   0.00000  -0.00086   0.00031  -0.00055   3.12470
   D105       0.10283   0.00002   0.00043   0.00009   0.00052   0.10335
   D106      -2.70003   0.00003   0.00075   0.00140   0.00214  -2.69789
   D107      -3.07092   0.00001   0.00033   0.00000   0.00033  -3.07060
   D108       0.40939   0.00001   0.00065   0.00130   0.00195   0.41134
   D109      -3.10874  -0.00003  -0.00121  -0.00088  -0.00210  -3.11084
   D110       0.06530  -0.00002  -0.00112  -0.00078  -0.00190   0.06340
   D111      -0.20675   0.00000   0.00004  -0.00111  -0.00106  -0.20781
   D112      -2.96464   0.00000   0.00047   0.00025   0.00072  -2.96392
   D113       0.94958  -0.00001   0.00014   0.00018   0.00032   0.94990
   D114      -2.18997   0.00000   0.00045   0.00010   0.00055  -2.18942
   D115      -0.54312   0.00000   0.00066  -0.00014   0.00052  -0.54259
   D116       2.47196  -0.00001  -0.00003   0.00008   0.00005   2.47202
   D117      -2.34794  -0.00001  -0.00031   0.00043   0.00011  -2.34783
   D118       1.76384  -0.00001  -0.00059   0.00030  -0.00029   1.76356
   D119      -0.94627   0.00000  -0.00023   0.00040   0.00017  -0.94611
   D120      -3.11767   0.00000  -0.00051   0.00028  -0.00023  -3.11790
   D121       0.59973   0.00001   0.00005   0.00047   0.00052   0.60025
   D122      -1.57166   0.00001  -0.00023   0.00035   0.00012  -1.57154
   D123       2.24703   0.00000  -0.00007   0.00040   0.00033   2.24736
   D124       0.07563   0.00000  -0.00035   0.00028  -0.00007   0.07556
   D125       2.11873   0.00000   0.00022   0.00019   0.00041   2.11914
   D126      -0.13616   0.00000  -0.00038   0.00017  -0.00021  -0.13637
   D127      -0.05587   0.00000  -0.00015   0.00007  -0.00008  -0.05595
   D128      -2.31076   0.00000  -0.00074   0.00004  -0.00070  -2.31146
   D129      -1.82783   0.00000   0.00044  -0.00023   0.00021  -1.82762
   D130       2.20217   0.00000  -0.00011  -0.00026  -0.00036   2.20181
   D131       3.06219   0.00000   0.00038  -0.00020   0.00018   3.06237
   D132       0.80901   0.00000  -0.00016  -0.00023  -0.00039   0.80862
   D133       1.50990  -0.00001   0.00007  -0.00025  -0.00018   1.50972
   D134      -0.74328  -0.00001  -0.00047  -0.00028  -0.00075  -0.74404
   D135      -0.13079   0.00000   0.00023  -0.00020   0.00003  -0.13076
   D136      -2.38397   0.00000  -0.00031  -0.00023  -0.00054  -2.38451
   D137      -0.37138  -0.00001  -0.00026   0.00011  -0.00015  -0.37153
   D138       1.86539  -0.00001   0.00014   0.00014   0.00028   1.86567
         Item               Value     Threshold  Converged?
 Maximum Force            0.000084     0.000450     YES
 RMS     Force            0.000011     0.000300     YES
 Maximum Displacement     0.007148     0.001800     NO 
 RMS     Displacement     0.002127     0.001200     NO 
 Predicted change in Energy=-2.326428D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Apr 15 22:06:38 2021, MaxMem=  4294967296 cpu:        77.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.703852   -1.488317    1.089382
      2          6           0       -4.055630   -0.167742    0.689541
      3          1           0       -3.978185   -2.238674    1.380727
      4          1           0       -5.306942   -1.894784    0.282403
      5          1           0       -5.356110   -1.316764    1.938926
      6          6           0       -5.132777    0.895254    0.483708
      7          1           0       -5.826406    0.590863   -0.295618
      8          1           0       -4.734058    1.867902    0.213164
      9          1           0       -5.694760    1.024598    1.402367
     10          6           0       -3.180598   -0.269387   -0.583246
     11          1           0       -3.394176    0.147684    1.492582
     12          6           0       -2.232326   -1.442270   -0.549895
     13          7           0       -2.340048    0.930757   -0.733216
     14          1           0       -3.828222   -0.400822   -1.443914
     15          1           0       -2.743155    1.716128   -0.249418
     16          1           0       -2.270322    1.197210   -1.703616
     17          8           0       -1.057460   -1.320648   -0.257768
     18          8           0       -2.754791   -2.586748   -0.866773
     19          1           0       -2.097720   -3.286241   -0.811762
     20          6           0        3.536701   -1.153367    0.837108
     21          6           0        4.765020   -0.359577    0.336006
     22          6           0        5.246984   -0.873705   -1.015861
     23          1           0        5.397474   -1.948954   -1.011304
     24          1           0        6.200751   -0.413164   -1.245705
     25          1           0        4.567529   -0.610702   -1.821293
     26          6           0        4.536766    1.147310    0.312473
     27          1           0        5.543815   -0.584792    1.061800
     28          1           0        5.460050    1.638613    0.027964
     29          1           0        4.249755    1.548405    1.279173
     30          1           0        3.777397    1.428715   -0.410935
     31          7           0        3.234025   -0.802846    2.254514
     32          1           0        4.085238   -0.734092    2.802027
     33          1           0        2.647550   -1.502017    2.698571
     34          6           0        2.275348   -0.873142    0.046722
     35          1           0        3.757648   -2.213321    0.818906
     36          8           0        2.116040   -1.445213   -1.110021
     37          8           0        1.453500   -0.102755    0.479291
     38          1           0        2.792639   -2.085300   -1.336182
     39          1           0        2.738200    0.082587    2.315197
     40         29           0       -0.413023    0.613095   -0.110823
     41         17           0        0.199901    2.805579    0.014328
     42          8           0        0.150832    0.405215   -2.372444
     43          8           0       -0.953011    0.499020    2.137967
     44          1           0       -0.708481    1.286852    2.617789
     45          1           0       -0.704484   -0.238892    2.689324
     46          1           0        0.717024   -0.325146   -2.611524
     47          1           0        0.554893    1.187099   -2.741442
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524462   0.000000
     3  H    1.083748   2.184605   0.000000
     4  H    1.086346   2.171225   1.757888   0.000000
     5  H    1.084709   2.138332   1.749337   1.755161   0.000000
     6  C    2.496443   1.527276   3.458212   2.802708   2.657171
     7  H    2.738858   2.163716   3.772577   2.604303   2.975467
     8  H    3.468844   2.197964   4.335725   3.806678   3.675228
     9  H    2.719302   2.148614   3.687282   3.150796   2.425811
    10  C    2.569782   1.547901   2.893342   2.812935   3.491590
    11  H    2.134086   1.087147   2.459326   3.048751   2.488577
    12  C    2.966107   2.546578   2.722055   3.217258   3.995999
    13  N    3.842052   2.484786   4.146992   4.221093   4.613928
    14  H    2.892571   2.158164   3.373245   2.720056   3.823218
    15  H    3.988131   2.480565   4.452318   4.460328   4.562326
    16  H    4.575474   3.282928   4.922932   4.767154   5.395393
    17  O    3.890900   3.348971   3.472473   4.321980   4.827408
    18  O    2.971857   3.156880   2.582461   2.883209   4.031335
    19  H    3.693075   3.976476   3.072548   3.665031   4.697044
    20  C    8.251216   7.657463   7.612288   8.891987   8.962299
    21  C    9.565625   8.829816   9.003670  10.188432  10.291882
    22  C   10.189649   9.483956   9.628630  10.682390  11.016019
    23  H   10.327723   9.768663   9.680327  10.782446  11.168845
    24  H   11.203525  10.440248  10.669647  11.702876  12.021623
    25  H    9.757088   8.992185   9.269976  10.177406  10.635619
    26  C    9.640495   8.700622   9.225532  10.303098  10.324050
    27  H   10.287458   9.615708   9.669825  10.957302  10.959630
    28  H   10.686871   9.708180  10.292890  11.334802  11.374328
    29  H    9.456468   8.501309   9.058216  10.206839  10.045751
    30  H    9.093493   8.069450   8.764065   9.698019   9.822446
    31  N    8.052161   7.482751   7.405476   8.833440   8.611279
    32  H    8.986106   8.429536   8.324821   9.793301   9.498605
    33  H    7.525476   7.123841   6.795567   8.322624   8.041763
    34  C    7.083418   6.402506   6.538419   7.654438   7.875048
    35  H    8.496809   8.077651   7.756248   9.086038   9.225987
    36  O    7.165903   6.554378   6.631213   7.565820   8.071283
    37  O    6.340740   5.513523   5.905754   6.996692   7.069310
    38  H    7.901717   7.394550   7.297203   8.261920   8.815843
    39  H    7.704187   6.990103   7.167378   8.530331   8.222993
    40  Cu   4.926220   3.810364   4.802883   5.513123   5.688580
    41  Cl   6.606065   5.235083   6.690885   7.245040   7.181021
    42  O    6.256011   5.234344   6.174563   6.490417   7.202745
    43  O    4.372397   3.488374   4.149706   5.303785   4.766967
    44  H    5.099077   4.127638   4.964940   6.059924   5.370301
    45  H    4.485067   3.903124   4.053230   5.451410   4.833481
    46  H    6.666002   5.805173   6.453266   6.864892   7.653291
    47  H    7.034734   5.904589   7.019758   7.280299   7.944504
                    6          7          8          9         10
     6  C    0.000000
     7  H    1.086796   0.000000
     8  H    1.085456   1.755823   0.000000
     9  H    1.084661   1.757445   1.745942   0.000000
    10  C    2.511131   2.796973   2.759621   3.455151   0.000000
    11  H    2.144626   3.051198   2.528110   2.463697   2.128057
    12  C    3.865872   4.137112   4.218786   4.678163   1.508637
    13  N    3.046556   3.530115   2.739555   3.977891   1.472876
    14  H    2.664095   2.508937   2.951873   3.690136   1.085099
    15  H    2.630894   3.282498   2.049564   3.452330   2.060356
    16  H    3.615137   3.872448   3.192784   4.626413   2.057848
    17  O    4.697682   5.137913   4.889376   5.455344   2.391402
    18  O    4.427522   4.456259   4.992762   5.180177   2.373154
    19  H    5.326792   5.403835   5.879281   6.035263   3.213449
    20  C    8.915245   9.591308   8.827391   9.501733   6.922495
    21  C    9.978116  10.652727   9.757522  10.604719   7.999126
    22  C   10.635665  11.193020  10.423441  11.365437   8.460290
    23  H   11.009576  11.529890  10.895671  11.734798   8.751429
    24  H   11.539137  12.106331  11.265062  12.271212   9.405809
    25  H   10.083495  10.573804   9.838802  10.880293   7.853836
    26  C    9.674344  10.395901   9.299317  10.290144   7.897282
    27  H   10.794181  11.511154  10.600498  11.358331   8.883751
    28  H   10.628653  11.339602  10.198368  11.255922   8.869884
    29  H    9.438818  10.243334   9.052478   9.959063   7.872936
    30  H    8.970851   9.640971   8.545598   9.652623   7.164282
    31  N    8.719098   9.515094   8.648141   9.153628   7.034547
    32  H    9.643711  10.468600   9.552620  10.034959   8.029221
    33  H    8.437180   9.227852   8.486562   8.812381   6.801251
    34  C    7.628794   8.240080   7.528134   8.304325   5.525281
    35  H    9.424184  10.047870   9.440994  10.008624   7.340583
    36  O    7.782231   8.239619   7.723432   8.568586   5.451095
    37  O    6.661463   7.353817   6.499245   7.295246   4.757270
    38  H    8.660711   9.084743   8.641727   9.444949   6.288403
    39  H    8.122011   8.968120   7.964956   8.534369   6.599775
    40  Cu   4.765413   5.416582   4.511192   5.509612   2.943031
    41  Cl   5.683935   6.427863   5.026204   6.312335   4.608719
    42  O    6.026132   6.330486   5.717253   6.985971   3.841191
    43  O    4.512651   5.448005   4.458141   4.827166   3.599666
    44  H    4.927682   5.930051   4.724946   5.138970   4.333575
    45  H    5.075511   5.986022   5.177588   5.306178   4.103874
    46  H    6.729786   7.001355   6.519404   7.684017   4.394142
    47  H    6.544949   6.859922   6.096408   7.500382   4.553357
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.837175   0.000000
    13  N    2.584293   2.382534   0.000000
    14  H    3.018653   2.104938   2.119636   0.000000
    15  H    2.432778   3.213519   1.006659   2.661891   0.000000
    16  H    3.546863   2.880862   1.008728   2.246821   1.614787
    17  O    3.268022   1.216733   2.634371   3.151213   3.473276
    18  O    3.667764   1.297387   3.544389   2.502722   4.346953
    19  H    4.333895   1.867331   4.224686   3.423433   5.075087
    20  C    7.082334   5.940448   6.430060   7.746707   6.989359
    21  C    8.256359   7.135818   7.300013   8.775740   7.811783
    22  C    9.055671   7.515349   7.803783   9.097594   8.434275
    23  H    9.378617   7.660514   8.260709   9.364685   8.960085
    24  H    9.993768   8.524084   8.661063  10.030939   9.247698
    25  H    8.657117   6.967496   7.160631   8.406848   7.831413
    26  C    8.080332   7.298644   6.959234   8.686462   7.323696
    27  H    8.978295   7.987565   8.226437   9.702964   8.699850
    28  H    9.097543   8.306528   7.869052   9.622770   8.208259
    29  H    7.774140   7.369329   6.917854   8.744621   7.159994
    30  H    7.529666   6.661729   6.146133   7.890480   6.528881
    31  N    6.739221   6.176938   6.557606   7.982187   6.952811
    32  H    7.644201   7.186690   7.520237   8.986763   7.870314
    33  H    6.377961   5.862533   6.524698   7.765850   6.935906
    34  C    5.939369   4.582465   5.016397   6.300686   5.654855
    35  H    7.561532   6.192570   7.033932   8.121017   7.670874
    36  O    6.298679   4.384295   5.063985   6.044542   5.860588
    37  O    4.958774   4.054483   4.114526   5.628867   4.631550
    38  H    7.159945   5.126598   5.983698   6.832632   6.802714
    39  H    6.187647   5.936335   5.983378   7.581721   6.268250
    40  Cu   3.416839   2.779779   2.049807   3.803780   2.581744
    41  Cl   4.708188   4.927301   3.244245   5.351005   3.149293
    42  O    5.250889   3.523397   3.027828   4.164701   3.821111
    43  O    2.549362   3.553851   3.217758   4.680430   3.222666
    44  H    3.126780   4.450217   3.744069   5.392444   3.541900
    45  H    2.969188   3.778222   3.969500   5.183398   4.076087
    46  H    5.828313   3.767884   3.801450   4.693432   4.660384
    47  H    5.882389   4.414188   3.532614   4.839088   4.167394
                   16         17         18         19         20
    16  H    0.000000
    17  O    3.146604   0.000000
    18  O    3.905554   2.203367   0.000000
    19  H    4.574552   2.291856   0.961280   0.000000
    20  C    6.760326   4.725787   6.673879   6.246170   0.000000
    21  C    7.488636   5.931063   7.934389   7.548506   1.545954
    22  C    7.827617   6.365571   8.184446   7.733478   2.537080
    23  H    8.317014   6.529071   8.178453   7.616173   2.740814
    24  H    8.634933   7.381137   9.223329   8.792469   3.461672
    25  H    7.073797   5.881254   7.644099   7.252808   2.902446
    26  C    7.099546   6.140958   8.276510   8.058330   2.562906
    27  H    8.478430   6.771970   8.751804   8.318721   2.098158
    28  H    7.934220   7.163575   9.281047   9.059758   3.485561
    29  H    7.178563   6.225769   8.412386   8.248410   2.829035
    30  H    6.188660   5.564018   7.681224   7.543770   2.877967
    31  N    7.068581   4.999652   6.985030   6.633009   1.491146
    32  H    8.026448   6.012797   7.979876   7.602756   2.082687
    33  H    7.130956   4.743410   6.563048   6.166319   2.092174
    34  C    5.292745   3.376476   5.391958   5.067916   1.514678
    35  H    7.370973   5.014116   6.737419   6.172161   1.082890
    36  O    5.155087   3.288307   5.008719   4.608050   2.427914
    37  O    4.507974   2.886423   5.068710   4.940907   2.360413
    38  H    6.045118   4.070741   5.589792   5.062893   2.478975
    39  H    6.517555   4.795441   6.886453   6.671806   2.085650
    40  Cu   2.515499   2.043589   4.036624   4.305153   4.429366
    41  Cl   3.411772   4.322124   6.211581   6.562909   5.242562
    42  O    2.633738   2.985034   4.434133   4.595494   4.918792
    43  O    4.120745   3.010257   4.668708   4.933504   4.957835
    44  H    4.595859   3.897393   5.597708   5.882601   5.210285
    45  H    4.879770   3.159136   4.728849   4.846138   4.717480
    46  H    3.473629   3.111268   4.495831   4.464304   4.530960
    47  H    3.009821   3.880351   5.358201   5.547143   5.212963
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.524520   0.000000
    23  H    2.177466   1.085739   0.000000
    24  H    2.136821   1.083788   1.748956   0.000000
    25  H    2.180827   1.086071   1.770822   1.742910   0.000000
    26  C    1.524257   2.520591   3.475636   2.762579   2.764870
    27  H    1.088127   2.118550   2.485983   2.405328   3.044016
    28  H    2.137924   2.728865   3.735589   2.525997   3.045613
    29  H    2.189853   3.482566   4.335327   3.745550   3.791518
    30  H    2.175157   2.797635   3.793908   3.156265   2.602429
    31  N    2.494214   3.840883   4.081622   4.604872   4.292710
    32  H    2.585270   3.993171   4.211810   4.578485   4.650045
    33  H    3.372027   4.576991   4.639505   5.419239   4.990986
    34  C    2.558496   3.155901   3.467631   4.158213   2.968578
    35  H    2.164338   2.716444   2.471556   3.670414   3.192953
    36  O    3.207287   3.184069   3.321341   4.215258   2.685538
    37  O    3.324553   4.149743   4.602744   5.060470   3.904853
    38  H    3.108797   2.755790   2.628555   3.797295   2.357967
    39  H    2.867178   4.278369   4.718528   4.991498   4.575768
    40  Cu   5.287521   5.921600   6.413800   6.788459   5.406412
    41  Cl   5.564351   6.330203   7.118446   6.925185   5.840947
    42  O    5.404751   5.426483   5.909489   6.208124   4.565421
    43  O    6.056412   7.090201   7.499276   7.966029   6.883574
    44  H    6.154387   7.303355   7.805347   8.096551   7.151395
    45  H    5.955514   7.039272   7.338450   7.949660   6.948239
    46  H    5.007534   4.834004   5.206157   5.651944   3.941116
    47  H    5.439491   5.407427   6.023188   6.055888   4.492217
                   26         27         28         29         30
    26  C    0.000000
    27  H    2.139115   0.000000
    28  H    1.083871   2.453438   0.000000
    29  H    1.085247   2.504470   1.743121   0.000000
    30  H    1.085887   3.056696   1.751574   1.758952   0.000000
    31  N    3.044957   2.608686   3.984147   2.740690   3.518484
    32  H    3.153003   2.275550   3.900674   2.748808   3.885308
    33  H    4.035039   3.450894   4.990576   3.726504   4.419816
    34  C    3.044152   3.434589   4.056056   3.358736   2.786422
    35  H    3.486737   2.429300   4.284991   3.821596   3.844128
    36  O    3.821593   4.148104   4.689071   4.384374   3.392387
    37  O    3.331219   4.159610   4.391867   3.344426   2.922054
    38  H    4.026140   3.945987   4.779487   4.708193   3.764854
    39  H    2.894716   3.144499   3.880865   2.346651   3.213065
    40  Cu   4.996497   6.188206   5.963550   4.954634   4.279593
    41  Cl   4.652649   6.414766   5.388057   4.425114   3.856822
    42  O    5.195757   6.469807   5.955755   5.607348   4.248180
    43  O    5.821543   6.673944   6.846760   5.376571   5.453255
    44  H    5.731193   6.709348   6.699380   5.142413   5.414461
    45  H    5.919601   6.466043   6.972039   5.452288   5.699102
    46  H    5.030737   6.071131   5.772308   5.579239   4.157463
    47  H    5.018296   6.518711   5.651021   5.472467   3.984240
                   31         32         33         34         35
    31  N    0.000000
    32  H    1.014426   0.000000
    33  H    1.014880   1.633205   0.000000
    34  C    2.407975   3.299506   2.750694   0.000000
    35  H    2.079565   2.495636   2.295955   2.142326   0.000000
    36  O    3.603140   4.437065   3.845920   1.300269   2.646814
    37  O    2.609945   3.566473   2.882516   1.206667   3.143076
    38  H    3.838307   4.541073   4.079277   1.910325   2.364748
    39  H    1.016620   1.648781   1.632839   2.504721   2.923928
    40  Cu   4.571724   5.525754   4.661920   3.075883   5.123233
    41  Cl   5.219681   5.949485   5.634850   4.223922   6.204375
    42  O    5.689835   6.599447   5.965427   3.464120   5.481839
    43  O    4.386309   5.229291   4.157218   4.083923   5.593480
    44  H    4.476847   5.205564   4.364317   4.492126   5.952604
    45  H    4.002369   4.816571   3.582136   4.032990   5.225653
    46  H    5.499256   6.388946   5.771401   3.129688   4.957665
    47  H    6.008095   6.847215   6.419058   3.870196   5.873378
                   36         37         38         39         40
    36  O    0.000000
    37  O    2.183361   0.000000
    38  H    0.958460   3.003285   0.000000
    39  H    3.801759   2.248412   4.246795   0.000000
    40  Cu   3.410453   2.084366   4.365674   4.012134   0.000000
    41  Cl   4.796352   3.200954   5.697970   4.376259   2.279984
    42  O    2.979905   3.176061   3.775665   5.364003   2.340102
    43  O    4.873248   2.984063   5.725234   3.718852   2.315525
    44  H    5.416518   3.343403   6.266030   3.663526   2.826052
    45  H    4.883195   3.091872   5.643030   3.477843   2.941369
    46  H    2.338014   3.185120   3.005464   5.340785   2.900140
    47  H    3.468110   3.583900   4.206050   5.617506   2.861206
                   41         42         43         44         45
    41  Cl   0.000000
    42  O    3.385386   0.000000
    43  O    3.340549   4.644467   0.000000
    44  H    3.147967   5.139857   0.954308   0.000000
    45  H    4.152387   5.173773   0.954082   1.527425   0.000000
    46  H    4.118733   0.954547   5.101562   5.654761   5.488817
    47  H    3.215551   0.954342   5.153238   5.507034   5.754364
                   46         47
    46  H    0.000000
    47  H    1.526451   0.000000
 Stoichiometry    C10H27ClCuN2O6(2+,2)
 Framework group  C1[X(C10H27ClCuN2O6)]
 Deg. of freedom   135
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.00D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.707235   -1.382515    1.173855
      2          6           0       -4.062335   -0.100726    0.658971
      3          1           0       -3.979619   -2.102895    1.529013
      4          1           0       -5.310235   -1.859460    0.406351
      5          1           0       -5.359017   -1.138499    2.005859
      6          6           0       -5.142035    0.937844    0.361998
      7          1           0       -5.835772    0.564815   -0.386803
      8          1           0       -4.745739    1.883859    0.006723
      9          1           0       -5.703379    1.146067    1.266445
     10          6           0       -3.188360   -0.311751   -0.601042
     11          1           0       -3.400774    0.285307    1.430466
     12          6           0       -2.237465   -1.475183   -0.466096
     13          7           0       -2.350615    0.872391   -0.856687
     14          1           0       -3.836555   -0.519527   -1.446094
     15          1           0       -2.754970    1.696310   -0.443145
     16          1           0       -2.282453    1.052861   -1.846797
     17          8           0       -1.062578   -1.325929   -0.187164
     18          8           0       -2.757717   -2.644143   -0.680763
     19          1           0       -2.099047   -3.334727   -0.565407
     20          6           0        3.532301   -1.053564    0.883335
     21          6           0        4.758358   -0.304183    0.313084
     22          6           0        5.240099   -0.933867   -0.989063
     23          1           0        5.392969   -2.004253   -0.890408
     24          1           0        6.192614   -0.493243   -1.259547
     25          1           0        4.559256   -0.743948   -1.813643
     26          6           0        4.526751    1.194348    0.157767
     27          1           0        5.538377   -0.463233    1.054902
     28          1           0        5.448660    1.660757   -0.169833
     29          1           0        4.239825    1.678068    1.085910
     30          1           0        3.766035    1.409621   -0.586624
     31          7           0        3.230274   -0.580730    2.264901
     32          1           0        4.081883   -0.462426    2.803258
     33          1           0        2.645792   -1.239502    2.769262
     34          6           0        2.269538   -0.846400    0.072927
     35          1           0        3.755571   -2.110560    0.957892
     36          8           0        2.110333   -1.518047   -1.029000
     37          8           0        1.446424   -0.042785    0.437251
     38          1           0        2.788117   -2.174070   -1.198965
     39          1           0        2.732555    0.305564    2.248294
     40         29           0       -0.422268    0.614609   -0.211136
     41         17           0        0.185934    2.810912   -0.279471
     42          8           0        0.139773    0.210382   -2.446485
     43          8           0       -0.959743    0.697047    2.039637
     44          1           0       -0.716473    1.524438    2.448229
     45          1           0       -0.709032    0.010858    2.653284
     46          1           0        0.707337   -0.536934   -2.621272
     47          1           0        0.541733    0.957746   -2.883113
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4695509      0.1500272      0.1391882
 Leave Link  202 at Thu Apr 15 22:06:38 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   699 symmetry adapted cartesian basis functions of A   symmetry.
 There are   673 symmetry adapted basis functions of A   symmetry.
   673 basis functions,  1038 primitive gaussians,   699 cartesian basis functions
    97 alpha electrons       96 beta electrons
       nuclear repulsion energy      2623.7355581449 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   47 NActive=   47 NUniq=   47 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   47.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      47
 GePol: Total number of spheres                      =      47
 GePol: Number of exposed spheres                    =      47 (100.00%)
 GePol: Number of points                             =    3172
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.27D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     220
 GePol: Fraction of low-weight points (<1% of avg)   =       6.94%
 GePol: Cavity surface area                          =    421.971 Ang**2
 GePol: Cavity volume                                =    462.244 Ang**3
 Leave Link  301 at Thu Apr 15 22:06:38 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   673 RedAO= T EigKep=  1.63D-06  NBF=   673
 NBsUse=   673 1.00D-06 EigRej= -1.00D+00 NBFU=   673
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   670   670   671   671   671 MxSgAt=    47 MxSgA2=    47.
 Leave Link  302 at Thu Apr 15 22:06:40 2021, MaxMem=  4294967296 cpu:        19.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Apr 15 22:06:40 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-27045.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000617    0.000004    0.000053 Ang=   0.07 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Leave Link  401 at Thu Apr 15 22:06:42 2021, MaxMem=  4294967296 cpu:        27.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1500776 IEndB=     1500776 NGot=  4294967296 MDV=  4293972461
 LenX=  4293972461 LenY=  4293483161
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    30184752.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.15D-14 for   3167.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.35D-15 for   2534   1747.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.11D-14 for   3167.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.91D-10 for   2922   2809.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.13D-14 for    779.
 Iteration    2 A*A^-1 deviation from orthogonality  is 9.22D-15 for   2439    583.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    582.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.90D-16 for   3149   2984.
 E= -3058.38518144218    
 DIIS: error= 6.02D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3058.38518144218     IErMin= 1 ErrMin= 6.02D-05
 ErrMax= 6.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-05 BMatP= 3.79D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.454 Goal=   None    Shift=    0.000
 Gap=     0.453 Goal=   None    Shift=    0.000
 RMSDP=4.88D-05 MaxDP=1.10D-02              OVMax= 6.70D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.78D-05    CP:  1.00D+00
 E= -3058.38519580019     Delta-E=       -0.000014358009 Rises=F Damp=F
 DIIS: error= 9.76D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3058.38519580019     IErMin= 2 ErrMin= 9.76D-06
 ErrMax= 9.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.99D-07 BMatP= 3.79D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D+00 0.111D+01
 Coeff:     -0.111D+00 0.111D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.72D-06 MaxDP=2.75D-03 DE=-1.44D-05 OVMax= 1.40D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.38D-06    CP:  1.00D+00  1.05D+00
 E= -3058.38519622954     Delta-E=       -0.000000429356 Rises=F Damp=F
 DIIS: error= 8.79D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3058.38519622954     IErMin= 3 ErrMin= 8.79D-06
 ErrMax= 8.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-07 BMatP= 8.99D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.542D-01 0.440D+00 0.614D+00
 Coeff:     -0.542D-01 0.440D+00 0.614D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.88D-06 MaxDP=6.33D-04 DE=-4.29D-07 OVMax= 6.38D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.30D-06    CP:  1.00D+00  1.05D+00  9.82D-01
 E= -3058.38519627685     Delta-E=       -0.000000047305 Rises=F Damp=F
 DIIS: error= 3.68D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3058.38519627685     IErMin= 4 ErrMin= 3.68D-06
 ErrMax= 3.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-08 BMatP= 2.81D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.172D-03-0.485D-01 0.292D+00 0.757D+00
 Coeff:     -0.172D-03-0.485D-01 0.292D+00 0.757D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.01D-06 MaxDP=3.07D-04 DE=-4.73D-08 OVMax= 2.95D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.41D-07    CP:  1.00D+00  1.05D+00  1.04D+00  1.04D+00
 E= -3058.38519628992     Delta-E=       -0.000000013075 Rises=F Damp=F
 DIIS: error= 1.64D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3058.38519628992     IErMin= 5 ErrMin= 1.64D-06
 ErrMax= 1.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-09 BMatP= 5.75D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.326D-02-0.512D-01 0.102D+00 0.357D+00 0.588D+00
 Coeff:      0.326D-02-0.512D-01 0.102D+00 0.357D+00 0.588D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.12D-07 MaxDP=6.49D-05 DE=-1.31D-08 OVMax= 1.96D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.46D-07    CP:  1.00D+00  1.05D+00  1.05D+00  1.05D+00  1.08D+00
 E= -3058.38519629234     Delta-E=       -0.000000002420 Rises=F Damp=F
 DIIS: error= 1.56D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3058.38519629234     IErMin= 6 ErrMin= 1.56D-06
 ErrMax= 1.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 6.45D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-02-0.768D-02-0.192D-01-0.218D-01 0.181D+00 0.867D+00
 Coeff:      0.102D-02-0.768D-02-0.192D-01-0.218D-01 0.181D+00 0.867D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.02D-07 MaxDP=1.74D-05 DE=-2.42D-09 OVMax= 2.76D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.08D-08    CP:  1.00D+00  1.05D+00  1.05D+00  1.07D+00  1.14D+00
                    CP:  1.20D+00
 E= -3058.38519629450     Delta-E=       -0.000000002156 Rises=F Damp=F
 DIIS: error= 1.47D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3058.38519629450     IErMin= 7 ErrMin= 1.47D-06
 ErrMax= 1.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 1.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.731D-03 0.158D-01-0.480D-01-0.145D+00-0.143D+00 0.425D+00
 Coeff-Com:  0.896D+00
 Coeff:     -0.731D-03 0.158D-01-0.480D-01-0.145D+00-0.143D+00 0.425D+00
 Coeff:      0.896D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.37D-08 MaxDP=1.56D-05 DE=-2.16D-09 OVMax= 3.36D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.23D-08    CP:  1.00D+00  1.05D+00  1.05D+00  1.07D+00  1.22D+00
                    CP:  1.39D+00  1.44D+00
 E= -3058.38519629682     Delta-E=       -0.000000002320 Rises=F Damp=F
 DIIS: error= 1.29D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3058.38519629682     IErMin= 8 ErrMin= 1.29D-06
 ErrMax= 1.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-09 BMatP= 1.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-02 0.147D-01-0.379D-02-0.420D-01-0.227D+00-0.635D+00
 Coeff-Com:  0.375D+00 0.152D+01
 Coeff:     -0.130D-02 0.147D-01-0.379D-02-0.420D-01-0.227D+00-0.635D+00
 Coeff:      0.375D+00 0.152D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.53D-07 MaxDP=3.94D-05 DE=-2.32D-09 OVMax= 6.65D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.18D-08    CP:  1.00D+00  1.05D+00  1.05D+00  1.06D+00  1.23D+00
                    CP:  1.72D+00  2.11D+00  2.53D+00
 E= -3058.38519630052     Delta-E=       -0.000000003703 Rises=F Damp=F
 DIIS: error= 1.02D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3058.38519630052     IErMin= 9 ErrMin= 1.02D-06
 ErrMax= 1.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-10 BMatP= 1.00D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.536D-03-0.161D-01 0.606D-01 0.173D+00 0.119D+00-0.796D+00
 Coeff-Com: -0.102D+01 0.435D+00 0.204D+01
 Coeff:      0.536D-03-0.161D-01 0.606D-01 0.173D+00 0.119D+00-0.796D+00
 Coeff:     -0.102D+01 0.435D+00 0.204D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.61D-07 MaxDP=3.91D-05 DE=-3.70D-09 OVMax= 1.27D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.72D-07    CP:  1.00D+00  1.05D+00  1.05D+00  1.06D+00  1.25D+00
                    CP:  1.89D+00  3.00D+00  3.00D+00  2.21D+00
 E= -3058.38519630515     Delta-E=       -0.000000004629 Rises=F Damp=F
 DIIS: error= 4.48D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3058.38519630515     IErMin=10 ErrMin= 4.48D-07
 ErrMax= 4.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-10 BMatP= 6.09D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-02-0.169D-01 0.324D-01 0.109D+00 0.189D+00-0.412D-01
 Coeff-Com: -0.708D+00-0.654D+00 0.102D+01 0.107D+01
 Coeff:      0.103D-02-0.169D-01 0.324D-01 0.109D+00 0.189D+00-0.412D-01
 Coeff:     -0.708D+00-0.654D+00 0.102D+01 0.107D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.88D-07 MaxDP=4.69D-05 DE=-4.63D-09 OVMax= 8.09D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.10D-08    CP:  1.00D+00  1.05D+00  1.06D+00  1.05D+00  1.25D+00
                    CP:  2.00D+00  3.00D+00  3.00D+00  3.00D+00  1.76D+00
 E= -3058.38519630636     Delta-E=       -0.000000001204 Rises=F Damp=F
 DIIS: error= 1.07D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3058.38519630636     IErMin=11 ErrMin= 1.07D-07
 ErrMax= 1.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-11 BMatP= 1.98D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-03-0.752D-03-0.394D-02-0.857D-02 0.179D-01 0.138D+00
 Coeff-Com:  0.412D-01-0.218D+00-0.169D+00 0.220D+00 0.983D+00
 Coeff:      0.130D-03-0.752D-03-0.394D-02-0.857D-02 0.179D-01 0.138D+00
 Coeff:      0.412D-01-0.218D+00-0.169D+00 0.220D+00 0.983D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.95D-08 MaxDP=5.15D-06 DE=-1.20D-09 OVMax= 1.72D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.19D-08    CP:  1.00D+00  1.05D+00  1.06D+00  1.05D+00  1.26D+00
                    CP:  2.00D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.26D+00
 E= -3058.38519630631     Delta-E=        0.000000000042 Rises=F Damp=F
 DIIS: error= 5.89D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -3058.38519630636     IErMin=12 ErrMin= 5.89D-08
 ErrMax= 5.89D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-12 BMatP= 1.84D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.653D-04 0.164D-02-0.527D-02-0.158D-01-0.137D-01 0.581D-01
 Coeff-Com:  0.100D+00-0.178D-01-0.180D+00-0.337D-01 0.400D+00 0.706D+00
 Coeff:     -0.653D-04 0.164D-02-0.527D-02-0.158D-01-0.137D-01 0.581D-01
 Coeff:      0.100D+00-0.178D-01-0.180D+00-0.337D-01 0.400D+00 0.706D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.52D-09 MaxDP=2.13D-06 DE= 4.18D-11 OVMax= 2.18D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.66D-09    CP:  1.00D+00  1.05D+00  1.06D+00  1.05D+00  1.26D+00
                    CP:  2.00D+00  3.00D+00  3.00D+00  3.00D+00  1.94D+00
                    CP:  1.30D+00  1.05D+00
 E= -3058.38519630629     Delta-E=        0.000000000027 Rises=F Damp=F
 DIIS: error= 6.21D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=11 EnMin= -3058.38519630636     IErMin=12 ErrMin= 5.89D-08
 ErrMax= 6.21D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-12 BMatP= 4.69D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.345D-04 0.525D-03-0.770D-03-0.279D-02-0.572D-02-0.654D-02
 Coeff-Com:  0.217D-01 0.247D-01-0.205D-01-0.411D-01-0.330D-01 0.191D+00
 Coeff-Com:  0.873D+00
 Coeff:     -0.345D-04 0.525D-03-0.770D-03-0.279D-02-0.572D-02-0.654D-02
 Coeff:      0.217D-01 0.247D-01-0.205D-01-0.411D-01-0.330D-01 0.191D+00
 Coeff:      0.873D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.11D-09 MaxDP=1.13D-06 DE= 2.73D-11 OVMax= 7.68D-07

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.53D-09    CP:  1.00D+00  1.05D+00  1.06D+00  1.05D+00  1.26D+00
                    CP:  1.99D+00  3.00D+00  3.00D+00  3.00D+00  1.94D+00
                    CP:  1.33D+00  1.12D+00  1.07D+00
 E= -3058.38519630630     Delta-E=       -0.000000000012 Rises=F Damp=F
 DIIS: error= 5.61D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=11 EnMin= -3058.38519630636     IErMin=14 ErrMin= 5.61D-08
 ErrMax= 5.61D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-12 BMatP= 1.57D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.199D-04-0.604D-03 0.219D-02 0.643D-02 0.465D-02-0.285D-01
 Coeff-Com: -0.399D-01 0.155D-01 0.771D-01 0.301D-02-0.193D+00-0.269D+00
 Coeff-Com:  0.225D+00 0.120D+01
 Coeff:      0.199D-04-0.604D-03 0.219D-02 0.643D-02 0.465D-02-0.285D-01
 Coeff:     -0.399D-01 0.155D-01 0.771D-01 0.301D-02-0.193D+00-0.269D+00
 Coeff:      0.225D+00 0.120D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.48D-09 MaxDP=7.44D-07 DE=-1.18D-11 OVMax= 1.28D-06

 Error on total polarization charges =  0.01430
 SCF Done:  E(UBHandHLYP) =  -3058.38519631     A.U. after   14 cycles
            NFock= 14  Conv=0.35D-08     -V/T= 2.0016
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 3.053478886037D+03 PE=-1.246029399657D+04 EE= 3.724694356086D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Thu Apr 15 22:16:05 2021, MaxMem=  4294967296 cpu:      8965.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   673
 NBasis=   673 NAE=    97 NBE=    96 NFC=     0 NFV=     0
 NROrb=    673 NOA=    97 NOB=    96 NVA=   576 NVB=   577

 **** Warning!!: The largest alpha MO coefficient is  0.17203301D+03


 **** Warning!!: The largest beta MO coefficient is  0.17133564D+03

 Leave Link  801 at Thu Apr 15 22:16:05 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    47.
 Will process     48 centers per pass.
 Leave Link 1101 at Thu Apr 15 22:16:09 2021, MaxMem=  4294967296 cpu:        48.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Apr 15 22:16:09 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    47.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966816.
 G2DrvN: will do    48 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     255
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Apr 15 22:37:46 2021, MaxMem=  4294967296 cpu:     20682.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=11111111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965476 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 790000000 NMat= 144 IRICut=     360 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  144 NMatS0=    144 NMatT0=    0 NMatD0=  144 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   144 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    141 vectors produced by pass  0 Test12= 1.11D-13 1.00D-09 XBig12= 1.57D+02 2.49D+00.
 AX will form   141 AO Fock derivatives at one time.
    141 vectors produced by pass  1 Test12= 1.11D-13 1.00D-09 XBig12= 1.03D+01 3.70D-01.
    141 vectors produced by pass  2 Test12= 1.11D-13 1.00D-09 XBig12= 2.68D-01 1.40D-01.
    141 vectors produced by pass  3 Test12= 1.11D-13 1.00D-09 XBig12= 3.85D-03 6.55D-03.
    141 vectors produced by pass  4 Test12= 1.11D-13 1.00D-09 XBig12= 4.42D-05 7.26D-04.
    141 vectors produced by pass  5 Test12= 1.11D-13 1.00D-09 XBig12= 4.32D-07 5.28D-05.
    121 vectors produced by pass  6 Test12= 1.11D-13 1.00D-09 XBig12= 3.89D-09 3.95D-06.
     39 vectors produced by pass  7 Test12= 1.11D-13 1.00D-09 XBig12= 4.24D-11 3.83D-07.
      3 vectors produced by pass  8 Test12= 1.11D-13 1.00D-09 XBig12= 4.05D-13 4.53D-08.
      3 vectors produced by pass  9 Test12= 1.11D-13 1.00D-09 XBig12= 1.35D-14 7.62D-09.
      2 vectors produced by pass 10 Test12= 1.11D-13 1.00D-09 XBig12= 1.49D-15 2.08D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension  1014 with   144 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      229.59 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Apr 16 01:06:06 2021, MaxMem=  4294967296 cpu:    141826.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     255
 Leave Link  701 at Fri Apr 16 01:06:51 2021, MaxMem=  4294967296 cpu:       660.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Apr 16 01:06:51 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Apr 16 01:20:16 2021, MaxMem=  4294967296 cpu:     12836.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 5.46490529D+00-5.17285016D+00 3.13366444D+00
 Polarizability= 2.42666370D+02 1.79691914D+00 2.37041384D+02
                -4.00963483D+00 5.20480766D+00 2.09061378D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000876    0.000003496    0.000000220
      2        6          -0.000000307    0.000001589   -0.000004008
      3        1          -0.000000870    0.000004642    0.000003754
      4        1          -0.000000107    0.000000434    0.000001354
      5        1          -0.000001679    0.000006794   -0.000001041
      6        6          -0.000000200    0.000000878   -0.000009330
      7        1           0.000000478   -0.000001957   -0.000008928
      8        1           0.000000017   -0.000000321   -0.000012424
      9        1          -0.000001175    0.000004682   -0.000010426
     10        6           0.000000599   -0.000002891   -0.000002724
     11        1          -0.000001235    0.000005136   -0.000004799
     12        6           0.000000192   -0.000002568    0.000001472
     13        7           0.000000315   -0.000002845   -0.000007110
     14        1           0.000001652   -0.000006291   -0.000003365
     15        1           0.000000456   -0.000001518   -0.000010644
     16        1           0.000001707   -0.000007420   -0.000008166
     17        8           0.000000433   -0.000001452    0.000003101
     18        8           0.000001082   -0.000004081    0.000006524
     19        1           0.000001087   -0.000003890    0.000009776
     20        6          -0.000000879    0.000004025    0.000006822
     21        6           0.000000348    0.000001331    0.000005601
     22        6           0.000001652   -0.000004648    0.000007153
     23        1          -0.000001207   -0.000004284    0.000010729
     24        1           0.000001318   -0.000005629    0.000006343
     25        1           0.000001768   -0.000007733    0.000005756
     26        6           0.000000178    0.000001237   -0.000001318
     27        1          -0.000000886    0.000004125    0.000006375
     28        1           0.000000239   -0.000000444   -0.000002394
     29        1          -0.000001905    0.000003896   -0.000003053
     30        1           0.000002059   -0.000002194   -0.000002575
     31        7          -0.000002685    0.000007501    0.000005723
     32        1          -0.000002235    0.000008192    0.000005410
     33        1          -0.000002626    0.000009628    0.000006852
     34        6           0.000001166   -0.000000905    0.000002926
     35        1          -0.000001698    0.000001436    0.000010343
     36        8           0.000001653   -0.000004460    0.000005646
     37        8          -0.000000430    0.000001252    0.000001886
     38        1           0.000003546   -0.000006441    0.000011322
     39        1          -0.000001421    0.000008813    0.000001039
     40       29           0.000000218   -0.000000835   -0.000003777
     41       17          -0.000000826   -0.000000756   -0.000011123
     42        8           0.000002439   -0.000010595   -0.000002847
     43        8          -0.000001939    0.000007514   -0.000004207
     44        1          -0.000002290    0.000009814   -0.000007097
     45        1          -0.000002426    0.000009720   -0.000000503
     46        1           0.000002317   -0.000010448    0.000001000
     47        1           0.000002980   -0.000011529   -0.000005266
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000012424 RMS     0.000004947
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Apr 16 01:20:17 2021, MaxMem=  4294967296 cpu:         5.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000006864 RMS     0.000000954
 Search for a local minimum.
 Step number  11 out of a maximum of  282
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .95384D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.17D-06 DEPred=-2.33D-07 R= 9.33D+00
 TightC=F SS=  1.41D+00  RLast= 7.56D-03 DXNew= 7.0758D-01 2.2682D-02
 Trust test= 9.33D+00 RLast= 7.56D-03 DXMaxT set to 4.21D-01
 ITU=  1 -1  1  1  1  0  0  0  0  0  0
     Eigenvalues ---    0.00032   0.00056   0.00098   0.00127   0.00131
     Eigenvalues ---    0.00176   0.00180   0.00207   0.00264   0.00268
     Eigenvalues ---    0.00277   0.00295   0.00366   0.00392   0.00418
     Eigenvalues ---    0.00596   0.00649   0.00819   0.00968   0.01117
     Eigenvalues ---    0.01251   0.01377   0.01512   0.01649   0.01917
     Eigenvalues ---    0.01967   0.02032   0.02368   0.02747   0.02770
     Eigenvalues ---    0.02978   0.03205   0.03259   0.03321   0.03708
     Eigenvalues ---    0.03819   0.03958   0.04361   0.04424   0.04501
     Eigenvalues ---    0.04632   0.04660   0.04692   0.04717   0.04737
     Eigenvalues ---    0.04773   0.04812   0.04855   0.04891   0.04943
     Eigenvalues ---    0.04972   0.05041   0.05066   0.05178   0.05252
     Eigenvalues ---    0.05389   0.05499   0.05612   0.05912   0.06175
     Eigenvalues ---    0.06567   0.06801   0.07674   0.08905   0.09057
     Eigenvalues ---    0.09842   0.11132   0.12736   0.12767   0.13085
     Eigenvalues ---    0.13135   0.13250   0.13631   0.13698   0.14402
     Eigenvalues ---    0.14678   0.15386   0.15402   0.15463   0.15710
     Eigenvalues ---    0.15799   0.15986   0.16009   0.16988   0.18116
     Eigenvalues ---    0.19182   0.19242   0.19492   0.20225   0.20317
     Eigenvalues ---    0.21799   0.22667   0.24648   0.26585   0.27623
     Eigenvalues ---    0.29374   0.30292   0.31007   0.31555   0.31612
     Eigenvalues ---    0.31903   0.32478   0.33885   0.34442   0.35045
     Eigenvalues ---    0.35104   0.35207   0.35246   0.35314   0.35379
     Eigenvalues ---    0.35395   0.35489   0.35599   0.35626   0.35957
     Eigenvalues ---    0.36231   0.36357   0.36432   0.36465   0.36510
     Eigenvalues ---    0.45199   0.45710   0.46582   0.47322   0.48184
     Eigenvalues ---    0.50012   0.51445   0.55004   0.55080   0.55492
     Eigenvalues ---    0.57100   0.57221   0.57469   0.80487   0.86697
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10    9    8    7
 RFO step:  Lambda=-8.27981691D-10.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  1.06D-04 SmlDif=  1.00D-05
 RMS Error=  0.5317723859D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.87394    0.12154    0.01030   -0.00498   -0.00080
 Iteration  1 RMS(Cart)=  0.00023911 RMS(Int)=  0.00000008
 Iteration  2 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000008
 ITry= 1 IFail=0 DXMaxC= 1.01D-03 DCOld= 1.00D+10 DXMaxT= 4.21D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88082   0.00000   0.00000   0.00000   0.00000   2.88082
    R2        2.04799   0.00000   0.00000   0.00000   0.00000   2.04799
    R3        2.05290   0.00000   0.00000   0.00000   0.00000   2.05290
    R4        2.04980   0.00000   0.00000   0.00000   0.00000   2.04980
    R5        2.88613   0.00000   0.00000   0.00000   0.00000   2.88613
    R6        2.92511   0.00000   0.00000   0.00000   0.00000   2.92511
    R7        2.05441   0.00000   0.00000   0.00000   0.00000   2.05441
    R8        2.05375   0.00000   0.00000   0.00000   0.00000   2.05375
    R9        2.05121   0.00000   0.00000   0.00000   0.00000   2.05121
   R10        2.04971   0.00000   0.00000   0.00000   0.00000   2.04971
   R11        2.85091   0.00000   0.00000   0.00000   0.00000   2.85091
   R12        2.78333   0.00000   0.00000   0.00000   0.00000   2.78333
   R13        2.05054   0.00000   0.00000   0.00000   0.00000   2.05054
   R14        2.29929   0.00000   0.00000   0.00000   0.00000   2.29929
   R15        2.45171   0.00000   0.00000   0.00000   0.00000   2.45170
   R16        1.90231   0.00000   0.00000   0.00000   0.00000   1.90231
   R17        1.90622   0.00000   0.00000   0.00000   0.00000   1.90622
   R18        3.87357   0.00000   0.00001   0.00001   0.00002   3.87360
   R19        3.86182   0.00000  -0.00001   0.00000  -0.00001   3.86181
   R20        1.81656   0.00000   0.00000   0.00000   0.00000   1.81656
   R21        2.92143   0.00000   0.00000   0.00000   0.00000   2.92143
   R22        2.81786   0.00000   0.00000   0.00000   0.00000   2.81785
   R23        2.86233   0.00000   0.00000   0.00000   0.00000   2.86232
   R24        2.04636   0.00000   0.00000   0.00000   0.00000   2.04637
   R25        2.88093   0.00000   0.00000   0.00000   0.00000   2.88093
   R26        2.88043   0.00000   0.00000   0.00000   0.00000   2.88043
   R27        2.05626   0.00000   0.00000   0.00000   0.00000   2.05626
   R28        2.05175   0.00000   0.00000   0.00000   0.00000   2.05175
   R29        2.04806   0.00000   0.00000   0.00000   0.00000   2.04806
   R30        2.05238   0.00000   0.00000   0.00000   0.00000   2.05238
   R31        2.04822   0.00000   0.00000   0.00000   0.00000   2.04822
   R32        2.05082   0.00000   0.00000   0.00000   0.00000   2.05082
   R33        2.05203   0.00000   0.00000   0.00000   0.00000   2.05203
   R34        1.91699   0.00000   0.00000   0.00000   0.00000   1.91699
   R35        1.91784   0.00000   0.00000   0.00000   0.00000   1.91784
   R36        1.92113   0.00000   0.00000   0.00000   0.00000   1.92113
   R37        2.45715   0.00000   0.00000   0.00000   0.00000   2.45716
   R38        2.28027   0.00000   0.00000   0.00000   0.00000   2.28027
   R39        1.81123   0.00000   0.00000   0.00000   0.00000   1.81123
   R40        4.41821   0.00000  -0.00008  -0.00009  -0.00016   4.41804
   R41        3.93888   0.00000   0.00002   0.00002   0.00004   3.93892
   R42        4.30855   0.00000  -0.00001  -0.00001  -0.00002   4.30853
   R43        4.42215   0.00000   0.00000  -0.00002  -0.00002   4.42213
   R44        4.37571   0.00000   0.00001  -0.00001   0.00001   4.37571
   R45        1.80383   0.00000   0.00000   0.00000   0.00000   1.80383
   R46        1.80345   0.00000   0.00000   0.00000   0.00000   1.80345
   R47        1.80338   0.00000   0.00000   0.00000   0.00000   1.80338
   R48        1.80295   0.00000   0.00000   0.00000   0.00000   1.80295
    A1        1.96661   0.00000   0.00000   0.00000   0.00000   1.96661
    A2        1.94480   0.00000   0.00000   0.00000   0.00000   1.94480
    A3        1.90086   0.00000   0.00000   0.00000   0.00000   1.90086
    A4        1.88848   0.00000   0.00000   0.00000   0.00000   1.88848
    A5        1.87716   0.00000   0.00000   0.00000   0.00000   1.87716
    A6        1.88298   0.00000   0.00000   0.00000   0.00000   1.88298
    A7        1.91599   0.00000   0.00000   0.00000   0.00000   1.91599
    A8        1.98139   0.00000   0.00000  -0.00001  -0.00001   1.98139
    A9        1.89263   0.00000   0.00000   0.00000   0.00000   1.89263
   A10        1.91089   0.00000   0.00000   0.00001   0.00000   1.91090
   A11        1.90363   0.00000   0.00000   0.00000   0.00000   1.90363
   A12        1.85718   0.00000   0.00000   0.00000   0.00000   1.85718
   A13        1.93032   0.00000   0.00000   0.00000   0.00000   1.93033
   A14        1.98035   0.00000   0.00000   0.00000   0.00000   1.98034
   A15        1.91162   0.00000   0.00000   0.00000   0.00000   1.91162
   A16        1.88250   0.00000   0.00000   0.00000   0.00000   1.88251
   A17        1.88605   0.00000   0.00000   0.00000   0.00000   1.88605
   A18        1.86979   0.00000   0.00000   0.00000   0.00000   1.86979
   A19        1.96948   0.00000   0.00000  -0.00002  -0.00002   1.96946
   A20        1.93139   0.00000   0.00000   0.00001   0.00001   1.93139
   A21        1.89944   0.00000   0.00000   0.00000   0.00001   1.89945
   A22        1.85149   0.00000   0.00000   0.00000  -0.00001   1.85149
   A23        1.87393   0.00000   0.00000   0.00001   0.00001   1.87394
   A24        1.93750   0.00000   0.00000   0.00000   0.00000   1.93750
   A25        2.13475   0.00000   0.00000   0.00000  -0.00001   2.13474
   A26        2.01229   0.00000   0.00000   0.00000   0.00001   2.01230
   A27        2.13609   0.00000   0.00000   0.00000   0.00000   2.13609
   A28        1.93719   0.00000   0.00000   0.00000   0.00000   1.93719
   A29        1.93118   0.00000   0.00000   0.00000   0.00000   1.93118
   A30        1.95985   0.00000  -0.00001  -0.00001  -0.00002   1.95983
   A31        1.85869   0.00000   0.00000   0.00000   0.00000   1.85869
   A32        1.92990   0.00000   0.00001   0.00000   0.00001   1.92991
   A33        1.84217   0.00000   0.00000   0.00001   0.00001   1.84218
   A34        2.00022   0.00000   0.00000   0.00000   0.00000   2.00022
   A35        1.93121   0.00000   0.00000   0.00000   0.00000   1.93121
   A36        1.92697   0.00000   0.00001   0.00001   0.00002   1.92698
   A37        1.97961   0.00000   0.00001  -0.00002   0.00000   1.97960
   A38        1.91243   0.00000  -0.00001   0.00001   0.00000   1.91243
   A39        1.85823   0.00000   0.00000   0.00000   0.00000   1.85823
   A40        1.86239   0.00000  -0.00001  -0.00001  -0.00001   1.86238
   A41        1.92008   0.00000  -0.00001   0.00001   0.00000   1.92008
   A42        1.94492   0.00000  -0.00001   0.00000  -0.00001   1.94490
   A43        1.97538   0.00000   0.00000   0.00000   0.00001   1.97539
   A44        1.81954   0.00000   0.00000   0.00000   0.00001   1.81955
   A45        1.94663   0.00000   0.00000  -0.00001  -0.00001   1.94662
   A46        1.87067   0.00000   0.00001   0.00001   0.00001   1.87069
   A47        1.89873   0.00000   0.00000   0.00000   0.00000   1.89874
   A48        1.95420   0.00000   0.00000   0.00000   0.00000   1.95420
   A49        1.89966   0.00000   0.00001   0.00000   0.00001   1.89967
   A50        1.95861   0.00000  -0.00001   0.00000  -0.00001   1.95860
   A51        1.87522   0.00000   0.00000   0.00000   0.00000   1.87522
   A52        1.90673   0.00000   0.00000  -0.00001  -0.00001   1.90672
   A53        1.86542   0.00000   0.00000   0.00000   0.00001   1.86542
   A54        1.90140   0.00000   0.00000   0.00000   0.00000   1.90139
   A55        1.97276   0.00000   0.00000   0.00001   0.00001   1.97277
   A56        1.95110   0.00000   0.00000   0.00000   0.00000   1.95109
   A57        1.86667   0.00000   0.00000   0.00000   0.00000   1.86666
   A58        1.87901   0.00000   0.00000   0.00000   0.00000   1.87901
   A59        1.88883   0.00000   0.00001   0.00000   0.00001   1.88884
   A60        1.93761   0.00000   0.00000   0.00001   0.00000   1.93761
   A61        1.95117   0.00000   0.00000  -0.00001  -0.00001   1.95116
   A62        1.93957   0.00000   0.00001   0.00000   0.00001   1.93958
   A63        1.87071   0.00000   0.00000   0.00001   0.00001   1.87072
   A64        1.89442   0.00000   0.00000   0.00000   0.00000   1.89442
   A65        1.86718   0.00000  -0.00001   0.00000  -0.00001   1.86717
   A66        2.07699  -0.00001  -0.00001   0.00000  -0.00001   2.07698
   A67        2.09236   0.00001   0.00001   0.00000   0.00000   2.09236
   A68        2.11339   0.00000   0.00000   0.00000   0.00001   2.11339
   A69        2.00121   0.00000  -0.00001   0.00000  -0.00001   2.00121
   A70        2.01957   0.00000   0.00004  -0.00001   0.00003   2.01961
   A71        2.20285   0.00000   0.00003   0.00005   0.00008   2.20294
   A72        2.38573   0.00000   0.00001   0.00002   0.00003   2.38576
   A73        1.39829   0.00000   0.00000   0.00000   0.00000   1.39829
   A74        1.69146   0.00000   0.00002   0.00000   0.00001   1.69147
   A75        1.51761   0.00000   0.00000   0.00002   0.00002   1.51763
   A76        1.65418   0.00000   0.00001  -0.00001   0.00000   1.65417
   A77        1.54856   0.00000  -0.00003   0.00000  -0.00003   1.54853
   A78        1.49315   0.00000   0.00000  -0.00005  -0.00005   1.49310
   A79        1.52045   0.00000   0.00002   0.00005   0.00007   1.52052
   A80        1.64485   0.00000   0.00001   0.00001   0.00002   1.64487
   A81        1.59814   0.00000   0.00001  -0.00001   0.00000   1.59814
   A82        1.48766   0.00000  -0.00002   0.00000  -0.00002   1.48763
   A83        1.64456   0.00000   0.00001   0.00005   0.00006   1.64462
   A84        1.62758   0.00000  -0.00003  -0.00005  -0.00008   1.62750
   A85        2.04088   0.00000  -0.00003  -0.00004  -0.00007   2.04081
   A86        1.98550   0.00000  -0.00001   0.00004   0.00003   1.98554
   A87        1.85344   0.00000   0.00000   0.00000   0.00000   1.85343
   A88        1.96912   0.00000  -0.00005  -0.00008  -0.00013   1.96899
   A89        2.13956   0.00000   0.00002   0.00003   0.00005   2.13962
   A90        1.85584   0.00000   0.00000   0.00000   0.00000   1.85584
   A91        2.16594   0.00000   0.00006   0.00006   0.00012   2.16606
   A92        2.94686   0.00000  -0.00003   0.00000  -0.00003   2.94682
   A93        3.08975   0.00000   0.00001   0.00000   0.00001   3.08976
   A94        3.17178   0.00000   0.00001   0.00001   0.00002   3.17181
   A95        3.13017   0.00000   0.00002   0.00002   0.00004   3.13021
   A96        3.14328   0.00000  -0.00001   0.00000  -0.00001   3.14327
   A97        3.00609   0.00000   0.00002   0.00000   0.00002   3.00612
    D1       -3.00281   0.00000   0.00000   0.00000  -0.00001  -3.00282
    D2        1.13537   0.00000  -0.00001   0.00000  -0.00001   1.13536
    D3       -0.92463   0.00000   0.00000   0.00000  -0.00001  -0.92464
    D4        1.15370   0.00000   0.00000   0.00000  -0.00001   1.15370
    D5       -0.99130   0.00000  -0.00001   0.00000  -0.00001  -0.99131
    D6       -3.05130   0.00000   0.00000   0.00000  -0.00001  -3.05131
    D7       -0.92144   0.00000   0.00000   0.00000  -0.00001  -0.92145
    D8       -3.06644   0.00000  -0.00001   0.00000  -0.00001  -3.06645
    D9        1.15674   0.00000   0.00000   0.00000  -0.00001   1.15673
   D10       -1.04121   0.00000   0.00001  -0.00003  -0.00002  -1.04123
   D11        3.12394   0.00000   0.00001  -0.00004  -0.00003   3.12391
   D12        1.03567   0.00000   0.00001  -0.00003  -0.00002   1.03565
   D13        1.14487   0.00000   0.00002  -0.00004  -0.00003   1.14484
   D14       -0.97317   0.00000   0.00002  -0.00005  -0.00003  -0.97320
   D15       -3.06143   0.00000   0.00002  -0.00004  -0.00002  -3.06146
   D16       -3.11262   0.00000   0.00001  -0.00004  -0.00002  -3.11264
   D17        1.05253   0.00000   0.00002  -0.00004  -0.00003   1.05250
   D18       -1.03574   0.00000   0.00001  -0.00004  -0.00002  -1.03576
   D19       -0.83529   0.00000   0.00004  -0.00005  -0.00001  -0.83530
   D20       -2.90686   0.00000   0.00004  -0.00003   0.00001  -2.90685
   D21        1.24287   0.00000   0.00004  -0.00004   0.00000   1.24287
   D22       -2.98310   0.00000   0.00003  -0.00004  -0.00001  -2.98311
   D23        1.22852   0.00000   0.00004  -0.00003   0.00001   1.22853
   D24       -0.90493   0.00000   0.00003  -0.00004  -0.00001  -0.90494
   D25        1.24511   0.00000   0.00003  -0.00005  -0.00001   1.24509
   D26       -0.82646   0.00000   0.00004  -0.00003   0.00000  -0.82645
   D27       -2.95992   0.00000   0.00004  -0.00004  -0.00001  -2.95992
   D28       -1.74417   0.00000   0.00002   0.00007   0.00009  -1.74408
   D29        1.40834   0.00000   0.00001   0.00006   0.00007   1.40841
   D30        0.37335   0.00000   0.00001   0.00007   0.00008   0.37343
   D31       -2.75732   0.00000   0.00001   0.00006   0.00007  -2.75726
   D32        2.44611   0.00000   0.00001   0.00007   0.00009   2.44620
   D33       -0.68457   0.00000   0.00001   0.00006   0.00007  -0.68449
   D34       -0.41571   0.00000  -0.00004  -0.00006  -0.00009  -0.41580
   D35       -2.47534   0.00000  -0.00004  -0.00005  -0.00009  -2.47543
   D36        1.75446   0.00000  -0.00003  -0.00006  -0.00009   1.75437
   D37       -2.55753   0.00000  -0.00003  -0.00003  -0.00007  -2.55760
   D38        1.66602   0.00000  -0.00004  -0.00003  -0.00007   1.66595
   D39       -0.38736   0.00000  -0.00003  -0.00004  -0.00007  -0.38743
   D40        1.69532   0.00000  -0.00003  -0.00005  -0.00008   1.69524
   D41       -0.36431   0.00000  -0.00004  -0.00004  -0.00008  -0.36439
   D42       -2.41769   0.00000  -0.00003  -0.00005  -0.00008  -2.41777
   D43       -0.16164   0.00000   0.00001  -0.00006  -0.00005  -0.16169
   D44        2.96826   0.00000   0.00002  -0.00005  -0.00003   2.96823
   D45       -3.12769   0.00000   0.00000   0.00001   0.00001  -3.12768
   D46        0.02483   0.00000   0.00000  -0.00001   0.00000   0.02482
   D47        0.26978   0.00000   0.00003   0.00001   0.00004   0.26982
   D48       -2.87350   0.00000   0.00004   0.00001   0.00005  -2.87345
   D49        1.77094   0.00000   0.00003  -0.00004  -0.00001   1.77093
   D50       -1.23515   0.00000   0.00001  -0.00005  -0.00003  -1.23518
   D51        2.44398   0.00000   0.00003   0.00001   0.00004   2.44402
   D52       -0.69930   0.00000   0.00004   0.00001   0.00005  -0.69925
   D53       -2.33804   0.00000   0.00003  -0.00005  -0.00001  -2.33805
   D54        0.93905   0.00000   0.00001  -0.00005  -0.00003   0.93902
   D55       -1.83580   0.00000   0.00004   0.00001   0.00005  -1.83575
   D56        1.30410   0.00000   0.00005   0.00001   0.00006   1.30416
   D57       -0.33463   0.00000   0.00004  -0.00004   0.00000  -0.33464
   D58        2.94246   0.00000   0.00002  -0.00004  -0.00003   2.94243
   D59       -0.06711   0.00000  -0.00002   0.00003   0.00000  -0.06710
   D60        3.08591   0.00000  -0.00004   0.00000  -0.00004   3.08587
   D61       -1.59732   0.00000  -0.00003   0.00000  -0.00003  -1.59735
   D62        1.59725   0.00000  -0.00002   0.00001  -0.00001   1.59724
   D63        2.96547   0.00000   0.00010  -0.00001   0.00009   2.96556
   D64       -1.10707   0.00000   0.00009  -0.00003   0.00006  -1.10701
   D65        0.95332   0.00000   0.00009  -0.00002   0.00007   0.95340
   D66       -1.23390   0.00000   0.00011  -0.00002   0.00009  -1.23381
   D67        0.97674   0.00000   0.00011  -0.00004   0.00007   0.97681
   D68        3.03714   0.00000   0.00011  -0.00003   0.00008   3.03722
   D69        0.91912   0.00000   0.00010  -0.00001   0.00009   0.91921
   D70        3.12976   0.00000   0.00009  -0.00003   0.00007   3.12983
   D71       -1.09303   0.00000   0.00010  -0.00002   0.00008  -1.09295
   D72       -0.73057   0.00000   0.00006  -0.00025  -0.00019  -0.73076
   D73       -2.81860   0.00000   0.00006  -0.00026  -0.00020  -2.81879
   D74        1.37971   0.00000   0.00006  -0.00024  -0.00018   1.37953
   D75       -2.88644   0.00000   0.00004  -0.00023  -0.00019  -2.88663
   D76        1.30872   0.00000   0.00004  -0.00024  -0.00020   1.30851
   D77       -0.77616   0.00000   0.00004  -0.00022  -0.00018  -0.77635
   D78        1.34646   0.00000   0.00005  -0.00024  -0.00018   1.34627
   D79       -0.74157   0.00000   0.00005  -0.00025  -0.00019  -0.74176
   D80       -2.82645   0.00000   0.00005  -0.00023  -0.00018  -2.82662
   D81        1.37282   0.00000  -0.00005   0.00006   0.00001   1.37283
   D82       -1.73681   0.00000  -0.00007   0.00008   0.00001  -1.73680
   D83       -2.78765   0.00000  -0.00003   0.00006   0.00003  -2.78762
   D84        0.38591   0.00000  -0.00005   0.00007   0.00003   0.38593
   D85       -0.77599   0.00000  -0.00004   0.00005   0.00002  -0.77598
   D86        2.39756   0.00000  -0.00006   0.00007   0.00001   2.39757
   D87       -0.90024   0.00000   0.00006   0.00002   0.00008  -0.90016
   D88       -2.97073   0.00000   0.00005   0.00001   0.00007  -2.97066
   D89        1.25142   0.00000   0.00005   0.00001   0.00006   1.25148
   D90       -3.12651   0.00000   0.00006   0.00003   0.00009  -3.12642
   D91        1.08618   0.00000   0.00006   0.00002   0.00008   1.08626
   D92       -0.97485   0.00000   0.00006   0.00002   0.00007  -0.97478
   D93        1.08015   0.00000   0.00006   0.00003   0.00009   1.08024
   D94       -0.99034   0.00000   0.00006   0.00002   0.00008  -0.99027
   D95       -3.05138   0.00000   0.00005   0.00001   0.00007  -3.05131
   D96        3.06399   0.00000   0.00004  -0.00006  -0.00003   3.06396
   D97        0.99155   0.00000   0.00004  -0.00007  -0.00002   0.99153
   D98       -1.14478   0.00000   0.00003  -0.00007  -0.00004  -1.14481
   D99       -1.00946   0.00000   0.00002  -0.00008  -0.00005  -1.00951
   D100      -3.08189   0.00000   0.00003  -0.00008  -0.00005  -3.08194
   D101       1.06496   0.00000   0.00002  -0.00008  -0.00006   1.06490
   D102       1.05028   0.00000   0.00003  -0.00007  -0.00004   1.05024
   D103      -1.02215   0.00000   0.00004  -0.00008  -0.00004  -1.02219
   D104       3.12470   0.00000   0.00003  -0.00008  -0.00005   3.12465
   D105       0.10335   0.00000  -0.00005   0.00007   0.00002   0.10338
   D106      -2.69789   0.00000  -0.00024  -0.00006  -0.00030  -2.69820
   D107      -3.07060   0.00000  -0.00003   0.00006   0.00003  -3.07057
   D108       0.41134   0.00000  -0.00022  -0.00008  -0.00030   0.41104
   D109      -3.11084   0.00000   0.00018   0.00001   0.00019  -3.11065
   D110       0.06340   0.00000   0.00016   0.00002   0.00019   0.06359
   D111      -0.20781   0.00000   0.00016   0.00011   0.00027  -0.20754
   D112      -2.96392   0.00000  -0.00004  -0.00003  -0.00008  -2.96400
   D113       0.94990   0.00000   0.00000  -0.00002  -0.00002   0.94988
   D114      -2.18942   0.00000  -0.00001  -0.00002  -0.00003  -2.18945
   D115      -0.54259   0.00000   0.00000   0.00003   0.00003  -0.54257
   D116       2.47202   0.00000   0.00002   0.00003   0.00006   2.47207
   D117      -2.34783   0.00000  -0.00004  -0.00001  -0.00005  -2.34788
   D118       1.76356   0.00000   0.00000  -0.00002  -0.00002   1.76354
   D119      -0.94611   0.00000  -0.00004  -0.00001  -0.00005  -0.94616
   D120      -3.11790   0.00000   0.00000  -0.00001  -0.00002  -3.11792
   D121       0.60025   0.00000  -0.00007  -0.00001  -0.00009   0.60017
   D122      -1.57154   0.00000  -0.00003  -0.00002  -0.00005  -1.57160
   D123       2.24736   0.00000  -0.00006   0.00000  -0.00006   2.24730
   D124       0.07556   0.00000  -0.00001  -0.00001  -0.00003   0.07554
   D125       2.11914   0.00000  -0.00004   0.00002  -0.00003   2.11911
   D126      -0.13637   0.00000   0.00000   0.00007   0.00006  -0.13631
   D127      -0.05595   0.00000   0.00000   0.00002   0.00002  -0.05593
   D128      -2.31146   0.00000   0.00004   0.00007   0.00011  -2.31134
   D129      -1.82762   0.00000   0.00000   0.00003   0.00003  -1.82759
   D130       2.20181   0.00000   0.00004   0.00008   0.00013   2.20193
   D131       3.06237   0.00000   0.00000   0.00003   0.00003   3.06240
   D132       0.80862   0.00000   0.00004   0.00008   0.00012   0.80874
   D133       1.50972   0.00000   0.00003   0.00003   0.00007   1.50978
   D134      -0.74404   0.00000   0.00007   0.00009   0.00016  -0.74388
   D135      -0.13076   0.00000   0.00001   0.00002   0.00004  -0.13072
   D136      -2.38451   0.00000   0.00005   0.00007   0.00013  -2.38438
   D137      -0.37153   0.00000   0.00000  -0.00005  -0.00005  -0.37159
   D138       1.86567   0.00000  -0.00004  -0.00002  -0.00006   1.86561
         Item               Value     Threshold  Converged?
 Maximum Force            0.000007     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.001012     0.001800     YES
 RMS     Displacement     0.000239     0.001200     YES
 Predicted change in Energy=-3.545366D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5245         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.0837         -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.0863         -DE/DX =    0.0                 !
 ! R4    R(1,5)                  1.0847         -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.5273         -DE/DX =    0.0                 !
 ! R6    R(2,10)                 1.5479         -DE/DX =    0.0                 !
 ! R7    R(2,11)                 1.0871         -DE/DX =    0.0                 !
 ! R8    R(6,7)                  1.0868         -DE/DX =    0.0                 !
 ! R9    R(6,8)                  1.0855         -DE/DX =    0.0                 !
 ! R10   R(6,9)                  1.0847         -DE/DX =    0.0                 !
 ! R11   R(10,12)                1.5086         -DE/DX =    0.0                 !
 ! R12   R(10,13)                1.4729         -DE/DX =    0.0                 !
 ! R13   R(10,14)                1.0851         -DE/DX =    0.0                 !
 ! R14   R(12,17)                1.2167         -DE/DX =    0.0                 !
 ! R15   R(12,18)                1.2974         -DE/DX =    0.0                 !
 ! R16   R(13,15)                1.0067         -DE/DX =    0.0                 !
 ! R17   R(13,16)                1.0087         -DE/DX =    0.0                 !
 ! R18   R(13,40)                2.0498         -DE/DX =    0.0                 !
 ! R19   R(17,40)                2.0436         -DE/DX =    0.0                 !
 ! R20   R(18,19)                0.9613         -DE/DX =    0.0                 !
 ! R21   R(20,21)                1.546          -DE/DX =    0.0                 !
 ! R22   R(20,31)                1.4911         -DE/DX =    0.0                 !
 ! R23   R(20,34)                1.5147         -DE/DX =    0.0                 !
 ! R24   R(20,35)                1.0829         -DE/DX =    0.0                 !
 ! R25   R(21,22)                1.5245         -DE/DX =    0.0                 !
 ! R26   R(21,26)                1.5243         -DE/DX =    0.0                 !
 ! R27   R(21,27)                1.0881         -DE/DX =    0.0                 !
 ! R28   R(22,23)                1.0857         -DE/DX =    0.0                 !
 ! R29   R(22,24)                1.0838         -DE/DX =    0.0                 !
 ! R30   R(22,25)                1.0861         -DE/DX =    0.0                 !
 ! R31   R(26,28)                1.0839         -DE/DX =    0.0                 !
 ! R32   R(26,29)                1.0852         -DE/DX =    0.0                 !
 ! R33   R(26,30)                1.0859         -DE/DX =    0.0                 !
 ! R34   R(31,32)                1.0144         -DE/DX =    0.0                 !
 ! R35   R(31,33)                1.0149         -DE/DX =    0.0                 !
 ! R36   R(31,39)                1.0166         -DE/DX =    0.0                 !
 ! R37   R(34,36)                1.3003         -DE/DX =    0.0                 !
 ! R38   R(34,37)                1.2067         -DE/DX =    0.0                 !
 ! R39   R(36,38)                0.9585         -DE/DX =    0.0                 !
 ! R40   R(36,46)                2.338          -DE/DX =    0.0                 !
 ! R41   R(37,40)                2.0844         -DE/DX =    0.0                 !
 ! R42   R(40,41)                2.28           -DE/DX =    0.0                 !
 ! R43   R(40,42)                2.3401         -DE/DX =    0.0                 !
 ! R44   R(40,43)                2.3155         -DE/DX =    0.0                 !
 ! R45   R(42,46)                0.9545         -DE/DX =    0.0                 !
 ! R46   R(42,47)                0.9543         -DE/DX =    0.0                 !
 ! R47   R(43,44)                0.9543         -DE/DX =    0.0                 !
 ! R48   R(43,45)                0.9541         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              112.6787         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              111.4287         -DE/DX =    0.0                 !
 ! A3    A(2,1,5)              108.9114         -DE/DX =    0.0                 !
 ! A4    A(3,1,4)              108.2019         -DE/DX =    0.0                 !
 ! A5    A(3,1,5)              107.5533         -DE/DX =    0.0                 !
 ! A6    A(4,1,5)              107.887          -DE/DX =    0.0                 !
 ! A7    A(1,2,6)              109.7781         -DE/DX =    0.0                 !
 ! A8    A(1,2,10)             113.5255         -DE/DX =    0.0                 !
 ! A9    A(1,2,11)             108.4399         -DE/DX =    0.0                 !
 ! A10   A(6,2,10)             109.4861         -DE/DX =    0.0                 !
 ! A11   A(6,2,11)             109.0699         -DE/DX =    0.0                 !
 ! A12   A(10,2,11)            106.4087         -DE/DX =    0.0                 !
 ! A13   A(2,6,7)              110.5995         -DE/DX =    0.0                 !
 ! A14   A(2,6,8)              113.4655         -DE/DX =    0.0                 !
 ! A15   A(2,6,9)              109.528          -DE/DX =    0.0                 !
 ! A16   A(7,6,8)              107.8595         -DE/DX =    0.0                 !
 ! A17   A(7,6,9)              108.0628         -DE/DX =    0.0                 !
 ! A18   A(8,6,9)              107.1313         -DE/DX =    0.0                 !
 ! A19   A(2,10,12)            112.8427         -DE/DX =    0.0                 !
 ! A20   A(2,10,13)            110.6604         -DE/DX =    0.0                 !
 ! A21   A(2,10,14)            108.8299         -DE/DX =    0.0                 !
 ! A22   A(12,10,13)           106.0827         -DE/DX =    0.0                 !
 ! A23   A(12,10,14)           107.3682         -DE/DX =    0.0                 !
 ! A24   A(13,10,14)           111.0106         -DE/DX =    0.0                 !
 ! A25   A(10,12,17)           122.312          -DE/DX =    0.0                 !
 ! A26   A(10,12,18)           115.2958         -DE/DX =    0.0                 !
 ! A27   A(17,12,18)           122.3891         -DE/DX =    0.0                 !
 ! A28   A(10,13,15)           110.9927         -DE/DX =    0.0                 !
 ! A29   A(10,13,16)           110.6486         -DE/DX =    0.0                 !
 ! A30   A(10,13,40)           112.291          -DE/DX =    0.0                 !
 ! A31   A(15,13,16)           106.4952         -DE/DX =    0.0                 !
 ! A32   A(15,13,40)           110.575          -DE/DX =    0.0                 !
 ! A33   A(16,13,40)           105.5483         -DE/DX =    0.0                 !
 ! A34   A(12,17,40)           114.6039         -DE/DX =    0.0                 !
 ! A35   A(12,18,19)           110.6504         -DE/DX =    0.0                 !
 ! A36   A(21,20,31)           110.407          -DE/DX =    0.0                 !
 ! A37   A(21,20,34)           113.4232         -DE/DX =    0.0                 !
 ! A38   A(21,20,35)           109.5741         -DE/DX =    0.0                 !
 ! A39   A(31,20,34)           106.4686         -DE/DX =    0.0                 !
 ! A40   A(31,20,35)           106.7073         -DE/DX =    0.0                 !
 ! A41   A(34,20,35)           110.0126         -DE/DX =    0.0                 !
 ! A42   A(20,21,22)           111.4356         -DE/DX =    0.0                 !
 ! A43   A(20,21,26)           113.1809         -DE/DX =    0.0                 !
 ! A44   A(20,21,27)           104.2521         -DE/DX =    0.0                 !
 ! A45   A(22,21,26)           111.5336         -DE/DX =    0.0                 !
 ! A46   A(22,21,27)           107.1818         -DE/DX =    0.0                 !
 ! A47   A(26,21,27)           108.7895         -DE/DX =    0.0                 !
 ! A48   A(21,22,23)           111.9673         -DE/DX =    0.0                 !
 ! A49   A(21,22,24)           108.8424         -DE/DX =    0.0                 !
 ! A50   A(21,22,25)           112.2203         -DE/DX =    0.0                 !
 ! A51   A(23,22,24)           107.4422         -DE/DX =    0.0                 !
 ! A52   A(23,22,25)           109.2473         -DE/DX =    0.0                 !
 ! A53   A(24,22,25)           106.8805         -DE/DX =    0.0                 !
 ! A54   A(21,26,28)           108.9421         -DE/DX =    0.0                 !
 ! A55   A(21,26,29)           113.0309         -DE/DX =    0.0                 !
 ! A56   A(21,26,30)           111.7896         -DE/DX =    0.0                 !
 ! A57   A(28,26,29)           106.9521         -DE/DX =    0.0                 !
 ! A58   A(28,26,30)           107.6595         -DE/DX =    0.0                 !
 ! A59   A(29,26,30)           108.2219         -DE/DX =    0.0                 !
 ! A60   A(20,31,32)           111.0169         -DE/DX =    0.0                 !
 ! A61   A(20,31,33)           111.7936         -DE/DX =    0.0                 !
 ! A62   A(20,31,39)           111.1292         -DE/DX =    0.0                 !
 ! A63   A(32,31,33)           107.1838         -DE/DX =    0.0                 !
 ! A64   A(32,31,39)           108.5421         -DE/DX =    0.0                 !
 ! A65   A(33,31,39)           106.9814         -DE/DX =    0.0                 !
 ! A66   A(20,34,36)           119.0027         -DE/DX =    0.0                 !
 ! A67   A(20,34,37)           119.8832         -DE/DX =    0.0                 !
 ! A68   A(36,34,37)           121.0882         -DE/DX =    0.0                 !
 ! A69   A(34,36,38)           114.661          -DE/DX =    0.0                 !
 ! A70   A(34,36,46)           115.7131         -DE/DX =    0.0                 !
 ! A71   A(38,36,46)           126.2142         -DE/DX =    0.0                 !
 ! A72   A(34,37,40)           136.6923         -DE/DX =    0.0                 !
 ! A73   A(13,40,17)            80.1163         -DE/DX =    0.0                 !
 ! A74   A(13,40,41)            96.9134         -DE/DX =    0.0                 !
 ! A75   A(13,40,42)            86.9524         -DE/DX =    0.0                 !
 ! A76   A(13,40,43)            94.7774         -DE/DX =    0.0                 !
 ! A77   A(17,40,37)            88.7261         -DE/DX =    0.0                 !
 ! A78   A(17,40,42)            85.5512         -DE/DX =    0.0                 !
 ! A79   A(17,40,43)            87.1154         -DE/DX =    0.0                 !
 ! A80   A(37,40,41)            94.2429         -DE/DX =    0.0                 !
 ! A81   A(37,40,42)            91.5666         -DE/DX =    0.0                 !
 ! A82   A(37,40,43)            85.2364         -DE/DX =    0.0                 !
 ! A83   A(41,40,42)            94.2265         -DE/DX =    0.0                 !
 ! A84   A(41,40,43)            93.2537         -DE/DX =    0.0                 !
 ! A85   A(40,42,46)           116.9336         -DE/DX =    0.0                 !
 ! A86   A(40,42,47)           113.761          -DE/DX =    0.0                 !
 ! A87   A(46,42,47)           106.1942         -DE/DX =    0.0                 !
 ! A88   A(40,43,44)           112.8225         -DE/DX =    0.0                 !
 ! A89   A(40,43,45)           122.5879         -DE/DX =    0.0                 !
 ! A90   A(44,43,45)           106.3316         -DE/DX =    0.0                 !
 ! A91   A(36,46,42)           124.0994         -DE/DX =    0.0                 !
 ! A92   L(13,40,37,17,-1)     168.8424         -DE/DX =    0.0                 !
 ! A93   L(17,40,41,13,-1)     177.0297         -DE/DX =    0.0                 !
 ! A94   L(42,40,43,13,-1)     181.7298         -DE/DX =    0.0                 !
 ! A95   L(13,40,37,17,-2)     179.3456         -DE/DX =    0.0                 !
 ! A96   L(17,40,41,13,-2)     180.0967         -DE/DX =    0.0                 !
 ! A97   L(42,40,43,13,-2)     172.2365         -DE/DX =    0.0                 !
 ! D1    D(3,1,2,6)           -172.0484         -DE/DX =    0.0                 !
 ! D2    D(3,1,2,10)            65.0519         -DE/DX =    0.0                 !
 ! D3    D(3,1,2,11)           -52.9775         -DE/DX =    0.0                 !
 ! D4    D(4,1,2,6)             66.1024         -DE/DX =    0.0                 !
 ! D5    D(4,1,2,10)           -56.7973         -DE/DX =    0.0                 !
 ! D6    D(4,1,2,11)          -174.8267         -DE/DX =    0.0                 !
 ! D7    D(5,1,2,6)            -52.7946         -DE/DX =    0.0                 !
 ! D8    D(5,1,2,10)          -175.6943         -DE/DX =    0.0                 !
 ! D9    D(5,1,2,11)            66.2763         -DE/DX =    0.0                 !
 ! D10   D(1,2,6,7)            -59.6571         -DE/DX =    0.0                 !
 ! D11   D(1,2,6,8)            178.9884         -DE/DX =    0.0                 !
 ! D12   D(1,2,6,9)             59.3397         -DE/DX =    0.0                 !
 ! D13   D(10,2,6,7)            65.5961         -DE/DX =    0.0                 !
 ! D14   D(10,2,6,8)           -55.7584         -DE/DX =    0.0                 !
 ! D15   D(10,2,6,9)          -175.4071         -DE/DX =    0.0                 !
 ! D16   D(11,2,6,7)          -178.3401         -DE/DX =    0.0                 !
 ! D17   D(11,2,6,8)            60.3054         -DE/DX =    0.0                 !
 ! D18   D(11,2,6,9)           -59.3432         -DE/DX =    0.0                 !
 ! D19   D(1,2,10,12)          -47.8587         -DE/DX =    0.0                 !
 ! D20   D(1,2,10,13)         -166.5507         -DE/DX =    0.0                 !
 ! D21   D(1,2,10,14)           71.2112         -DE/DX =    0.0                 !
 ! D22   D(6,2,10,12)         -170.9189         -DE/DX =    0.0                 !
 ! D23   D(6,2,10,13)           70.3892         -DE/DX =    0.0                 !
 ! D24   D(6,2,10,14)          -51.8489         -DE/DX =    0.0                 !
 ! D25   D(11,2,10,12)          71.3394         -DE/DX =    0.0                 !
 ! D26   D(11,2,10,13)         -47.3526         -DE/DX =    0.0                 !
 ! D27   D(11,2,10,14)        -169.5907         -DE/DX =    0.0                 !
 ! D28   D(2,10,12,17)         -99.9337         -DE/DX =    0.0                 !
 ! D29   D(2,10,12,18)          80.6919         -DE/DX =    0.0                 !
 ! D30   D(13,10,12,17)         21.3914         -DE/DX =    0.0                 !
 ! D31   D(13,10,12,18)       -157.9829         -DE/DX =    0.0                 !
 ! D32   D(14,10,12,17)        140.1517         -DE/DX =    0.0                 !
 ! D33   D(14,10,12,18)        -39.2227         -DE/DX =    0.0                 !
 ! D34   D(2,10,13,15)         -23.8183         -DE/DX =    0.0                 !
 ! D35   D(2,10,13,16)        -141.8266         -DE/DX =    0.0                 !
 ! D36   D(2,10,13,40)         100.5232         -DE/DX =    0.0                 !
 ! D37   D(12,10,13,15)       -146.5358         -DE/DX =    0.0                 !
 ! D38   D(12,10,13,16)         95.4559         -DE/DX =    0.0                 !
 ! D39   D(12,10,13,40)        -22.1944         -DE/DX =    0.0                 !
 ! D40   D(14,10,13,15)         97.135          -DE/DX =    0.0                 !
 ! D41   D(14,10,13,16)        -20.8734         -DE/DX =    0.0                 !
 ! D42   D(14,10,13,40)       -138.5236         -DE/DX =    0.0                 !
 ! D43   D(10,12,17,40)         -9.2611         -DE/DX =    0.0                 !
 ! D44   D(18,12,17,40)        170.069          -DE/DX =    0.0                 !
 ! D45   D(10,12,18,19)       -179.2036         -DE/DX =    0.0                 !
 ! D46   D(17,12,18,19)          1.4226         -DE/DX =    0.0                 !
 ! D47   D(10,13,40,17)         15.4571         -DE/DX =    0.0                 !
 ! D48   D(10,13,40,41)       -164.6396         -DE/DX =    0.0                 !
 ! D49   D(10,13,40,42)        101.4677         -DE/DX =    0.0                 !
 ! D50   D(10,13,40,43)        -70.7688         -DE/DX =    0.0                 !
 ! D51   D(15,13,40,17)        140.0296         -DE/DX =    0.0                 !
 ! D52   D(15,13,40,41)        -40.0671         -DE/DX =    0.0                 !
 ! D53   D(15,13,40,42)       -133.9598         -DE/DX =    0.0                 !
 ! D54   D(15,13,40,43)         53.8037         -DE/DX =    0.0                 !
 ! D55   D(16,13,40,17)       -105.1836         -DE/DX =    0.0                 !
 ! D56   D(16,13,40,41)         74.7197         -DE/DX =    0.0                 !
 ! D57   D(16,13,40,42)        -19.1731         -DE/DX =    0.0                 !
 ! D58   D(16,13,40,43)        168.5904         -DE/DX =    0.0                 !
 ! D59   D(12,17,40,13)         -3.8449         -DE/DX =    0.0                 !
 ! D60   D(12,17,40,37)        176.8095         -DE/DX =    0.0                 !
 ! D61   D(12,17,40,42)        -91.5196         -DE/DX =    0.0                 !
 ! D62   D(12,17,40,43)         91.5158         -DE/DX =    0.0                 !
 ! D63   D(31,20,21,22)        169.9089         -DE/DX =    0.0                 !
 ! D64   D(31,20,21,26)        -63.4306         -DE/DX =    0.0                 !
 ! D65   D(31,20,21,27)         54.6214         -DE/DX =    0.0                 !
 ! D66   D(34,20,21,22)        -70.6973         -DE/DX =    0.0                 !
 ! D67   D(34,20,21,26)         55.9632         -DE/DX =    0.0                 !
 ! D68   D(34,20,21,27)        174.0152         -DE/DX =    0.0                 !
 ! D69   D(35,20,21,22)         52.6614         -DE/DX =    0.0                 !
 ! D70   D(35,20,21,26)        179.322          -DE/DX =    0.0                 !
 ! D71   D(35,20,21,27)        -62.626          -DE/DX =    0.0                 !
 ! D72   D(21,20,31,32)        -41.8586         -DE/DX =    0.0                 !
 ! D73   D(21,20,31,33)       -161.4937         -DE/DX =    0.0                 !
 ! D74   D(21,20,31,39)         79.0516         -DE/DX =    0.0                 !
 ! D75   D(34,20,31,32)       -165.381          -DE/DX =    0.0                 !
 ! D76   D(34,20,31,33)         74.9839         -DE/DX =    0.0                 !
 ! D77   D(34,20,31,39)        -44.4708         -DE/DX =    0.0                 !
 ! D78   D(35,20,31,32)         77.1462         -DE/DX =    0.0                 !
 ! D79   D(35,20,31,33)        -42.4889         -DE/DX =    0.0                 !
 ! D80   D(35,20,31,39)       -161.9435         -DE/DX =    0.0                 !
 ! D81   D(21,20,34,36)         78.6567         -DE/DX =    0.0                 !
 ! D82   D(21,20,34,37)        -99.512          -DE/DX =    0.0                 !
 ! D83   D(31,20,34,36)       -159.7205         -DE/DX =    0.0                 !
 ! D84   D(31,20,34,37)         22.1108         -DE/DX =    0.0                 !
 ! D85   D(35,20,34,36)        -44.4612         -DE/DX =    0.0                 !
 ! D86   D(35,20,34,37)        137.3701         -DE/DX =    0.0                 !
 ! D87   D(20,21,22,23)        -51.5797         -DE/DX =    0.0                 !
 ! D88   D(20,21,22,24)       -170.2102         -DE/DX =    0.0                 !
 ! D89   D(20,21,22,25)         71.7012         -DE/DX =    0.0                 !
 ! D90   D(26,21,22,23)       -179.1359         -DE/DX =    0.0                 !
 ! D91   D(26,21,22,24)         62.2336         -DE/DX =    0.0                 !
 ! D92   D(26,21,22,25)        -55.855          -DE/DX =    0.0                 !
 ! D93   D(27,21,22,23)         61.8882         -DE/DX =    0.0                 !
 ! D94   D(27,21,22,24)        -56.7423         -DE/DX =    0.0                 !
 ! D95   D(27,21,22,25)       -174.8309         -DE/DX =    0.0                 !
 ! D96   D(20,21,26,28)        175.5535         -DE/DX =    0.0                 !
 ! D97   D(20,21,26,29)         56.8118         -DE/DX =    0.0                 !
 ! D98   D(20,21,26,30)        -65.5909         -DE/DX =    0.0                 !
 ! D99   D(22,21,26,28)        -57.8378         -DE/DX =    0.0                 !
 ! D100  D(22,21,26,29)       -176.5795         -DE/DX =    0.0                 !
 ! D101  D(22,21,26,30)         61.0178         -DE/DX =    0.0                 !
 ! D102  D(27,21,26,28)         60.1766         -DE/DX =    0.0                 !
 ! D103  D(27,21,26,29)        -58.5651         -DE/DX =    0.0                 !
 ! D104  D(27,21,26,30)        179.0321         -DE/DX =    0.0                 !
 ! D105  D(20,34,36,38)          5.9217         -DE/DX =    0.0                 !
 ! D106  D(20,34,36,46)       -154.5779         -DE/DX =    0.0                 !
 ! D107  D(37,34,36,38)       -175.9324         -DE/DX =    0.0                 !
 ! D108  D(37,34,36,46)         23.5681         -DE/DX =    0.0                 !
 ! D109  D(20,34,37,40)       -178.2377         -DE/DX =    0.0                 !
 ! D110  D(36,34,37,40)          3.6325         -DE/DX =    0.0                 !
 ! D111  D(34,36,46,42)        -11.9067         -DE/DX =    0.0                 !
 ! D112  D(38,36,46,42)       -169.8201         -DE/DX =    0.0                 !
 ! D113  D(34,37,40,17)         54.4251         -DE/DX =    0.0                 !
 ! D114  D(34,37,40,41)       -125.4447         -DE/DX =    0.0                 !
 ! D115  D(34,37,40,42)        -31.0884         -DE/DX =    0.0                 !
 ! D116  D(34,37,40,43)        141.6361         -DE/DX =    0.0                 !
 ! D117  D(13,40,42,46)       -134.5207         -DE/DX =    0.0                 !
 ! D118  D(13,40,42,47)        101.0445         -DE/DX =    0.0                 !
 ! D119  D(17,40,42,46)        -54.2079         -DE/DX =    0.0                 !
 ! D120  D(17,40,42,47)       -178.6427         -DE/DX =    0.0                 !
 ! D121  D(37,40,42,46)         34.3919         -DE/DX =    0.0                 !
 ! D122  D(37,40,42,47)        -90.0429         -DE/DX =    0.0                 !
 ! D123  D(41,40,42,46)        128.7641         -DE/DX =    0.0                 !
 ! D124  D(41,40,42,47)          4.3293         -DE/DX =    0.0                 !
 ! D125  D(46,42,43,44)        121.4176         -DE/DX =    0.0                 !
 ! D126  D(46,42,43,45)         -7.8135         -DE/DX =    0.0                 !
 ! D127  D(47,42,43,44)         -3.2056         -DE/DX =    0.0                 !
 ! D128  D(47,42,43,45)       -132.4367         -DE/DX =    0.0                 !
 ! D129  D(13,40,43,44)       -104.7152         -DE/DX =    0.0                 !
 ! D130  D(13,40,43,45)        126.1544         -DE/DX =    0.0                 !
 ! D131  D(17,40,43,44)        175.4611         -DE/DX =    0.0                 !
 ! D132  D(17,40,43,45)         46.3306         -DE/DX =    0.0                 !
 ! D133  D(37,40,43,44)         86.5004         -DE/DX =    0.0                 !
 ! D134  D(37,40,43,45)        -42.6301         -DE/DX =    0.0                 !
 ! D135  D(41,40,43,44)         -7.492          -DE/DX =    0.0                 !
 ! D136  D(41,40,43,45)       -136.6225         -DE/DX =    0.0                 !
 ! D137  D(40,42,46,36)        -21.2873         -DE/DX =    0.0                 !
 ! D138  D(47,42,46,36)        106.8951         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   29       0.271 Angstoms.
 Leave Link  103 at Fri Apr 16 01:20:17 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.703852   -1.488317    1.089382
      2          6           0       -4.055630   -0.167742    0.689541
      3          1           0       -3.978185   -2.238674    1.380727
      4          1           0       -5.306942   -1.894784    0.282403
      5          1           0       -5.356110   -1.316764    1.938926
      6          6           0       -5.132777    0.895254    0.483708
      7          1           0       -5.826406    0.590863   -0.295618
      8          1           0       -4.734058    1.867902    0.213164
      9          1           0       -5.694760    1.024598    1.402367
     10          6           0       -3.180598   -0.269387   -0.583246
     11          1           0       -3.394176    0.147684    1.492582
     12          6           0       -2.232326   -1.442270   -0.549895
     13          7           0       -2.340048    0.930757   -0.733216
     14          1           0       -3.828222   -0.400822   -1.443914
     15          1           0       -2.743155    1.716128   -0.249418
     16          1           0       -2.270322    1.197210   -1.703616
     17          8           0       -1.057460   -1.320648   -0.257768
     18          8           0       -2.754791   -2.586748   -0.866773
     19          1           0       -2.097720   -3.286241   -0.811762
     20          6           0        3.536701   -1.153367    0.837108
     21          6           0        4.765020   -0.359577    0.336006
     22          6           0        5.246984   -0.873705   -1.015861
     23          1           0        5.397474   -1.948954   -1.011304
     24          1           0        6.200751   -0.413164   -1.245705
     25          1           0        4.567529   -0.610702   -1.821293
     26          6           0        4.536766    1.147310    0.312473
     27          1           0        5.543815   -0.584792    1.061800
     28          1           0        5.460050    1.638613    0.027964
     29          1           0        4.249755    1.548405    1.279173
     30          1           0        3.777397    1.428715   -0.410935
     31          7           0        3.234025   -0.802846    2.254514
     32          1           0        4.085238   -0.734092    2.802027
     33          1           0        2.647550   -1.502017    2.698571
     34          6           0        2.275348   -0.873142    0.046722
     35          1           0        3.757648   -2.213321    0.818906
     36          8           0        2.116040   -1.445213   -1.110021
     37          8           0        1.453500   -0.102755    0.479291
     38          1           0        2.792639   -2.085300   -1.336182
     39          1           0        2.738200    0.082587    2.315197
     40         29           0       -0.413023    0.613095   -0.110823
     41         17           0        0.199901    2.805579    0.014328
     42          8           0        0.150832    0.405215   -2.372444
     43          8           0       -0.953011    0.499020    2.137967
     44          1           0       -0.708481    1.286852    2.617789
     45          1           0       -0.704484   -0.238892    2.689324
     46          1           0        0.717024   -0.325146   -2.611524
     47          1           0        0.554893    1.187099   -2.741442
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524462   0.000000
     3  H    1.083748   2.184605   0.000000
     4  H    1.086346   2.171225   1.757888   0.000000
     5  H    1.084709   2.138332   1.749337   1.755161   0.000000
     6  C    2.496443   1.527276   3.458212   2.802708   2.657171
     7  H    2.738858   2.163716   3.772577   2.604303   2.975467
     8  H    3.468844   2.197964   4.335725   3.806678   3.675228
     9  H    2.719302   2.148614   3.687282   3.150796   2.425811
    10  C    2.569782   1.547901   2.893342   2.812935   3.491590
    11  H    2.134086   1.087147   2.459326   3.048751   2.488577
    12  C    2.966107   2.546578   2.722055   3.217258   3.995999
    13  N    3.842052   2.484786   4.146992   4.221093   4.613928
    14  H    2.892571   2.158164   3.373245   2.720056   3.823218
    15  H    3.988131   2.480565   4.452318   4.460328   4.562326
    16  H    4.575474   3.282928   4.922932   4.767154   5.395393
    17  O    3.890900   3.348971   3.472473   4.321980   4.827408
    18  O    2.971857   3.156880   2.582461   2.883209   4.031335
    19  H    3.693075   3.976476   3.072548   3.665031   4.697044
    20  C    8.251216   7.657463   7.612288   8.891987   8.962299
    21  C    9.565625   8.829816   9.003670  10.188432  10.291882
    22  C   10.189649   9.483956   9.628630  10.682390  11.016019
    23  H   10.327723   9.768663   9.680327  10.782446  11.168845
    24  H   11.203525  10.440248  10.669647  11.702876  12.021623
    25  H    9.757088   8.992185   9.269976  10.177406  10.635619
    26  C    9.640495   8.700622   9.225532  10.303098  10.324050
    27  H   10.287458   9.615708   9.669825  10.957302  10.959630
    28  H   10.686871   9.708180  10.292890  11.334802  11.374328
    29  H    9.456468   8.501309   9.058216  10.206839  10.045751
    30  H    9.093493   8.069450   8.764065   9.698019   9.822446
    31  N    8.052161   7.482751   7.405476   8.833440   8.611279
    32  H    8.986106   8.429536   8.324821   9.793301   9.498605
    33  H    7.525476   7.123841   6.795567   8.322624   8.041763
    34  C    7.083418   6.402506   6.538419   7.654438   7.875048
    35  H    8.496809   8.077651   7.756248   9.086038   9.225987
    36  O    7.165903   6.554378   6.631213   7.565820   8.071283
    37  O    6.340740   5.513523   5.905754   6.996692   7.069310
    38  H    7.901717   7.394550   7.297203   8.261920   8.815843
    39  H    7.704187   6.990103   7.167378   8.530331   8.222993
    40  Cu   4.926220   3.810364   4.802883   5.513123   5.688580
    41  Cl   6.606065   5.235083   6.690885   7.245040   7.181021
    42  O    6.256011   5.234344   6.174563   6.490417   7.202745
    43  O    4.372397   3.488374   4.149706   5.303785   4.766967
    44  H    5.099077   4.127638   4.964940   6.059924   5.370301
    45  H    4.485067   3.903124   4.053230   5.451410   4.833481
    46  H    6.666002   5.805173   6.453266   6.864892   7.653291
    47  H    7.034734   5.904589   7.019758   7.280299   7.944504
                    6          7          8          9         10
     6  C    0.000000
     7  H    1.086796   0.000000
     8  H    1.085456   1.755823   0.000000
     9  H    1.084661   1.757445   1.745942   0.000000
    10  C    2.511131   2.796973   2.759621   3.455151   0.000000
    11  H    2.144626   3.051198   2.528110   2.463697   2.128057
    12  C    3.865872   4.137112   4.218786   4.678163   1.508637
    13  N    3.046556   3.530115   2.739555   3.977891   1.472876
    14  H    2.664095   2.508937   2.951873   3.690136   1.085099
    15  H    2.630894   3.282498   2.049564   3.452330   2.060356
    16  H    3.615137   3.872448   3.192784   4.626413   2.057848
    17  O    4.697682   5.137913   4.889376   5.455344   2.391402
    18  O    4.427522   4.456259   4.992762   5.180177   2.373154
    19  H    5.326792   5.403835   5.879281   6.035263   3.213449
    20  C    8.915245   9.591308   8.827391   9.501733   6.922495
    21  C    9.978116  10.652727   9.757522  10.604719   7.999126
    22  C   10.635665  11.193020  10.423441  11.365437   8.460290
    23  H   11.009576  11.529890  10.895671  11.734798   8.751429
    24  H   11.539137  12.106331  11.265062  12.271212   9.405809
    25  H   10.083495  10.573804   9.838802  10.880293   7.853836
    26  C    9.674344  10.395901   9.299317  10.290144   7.897282
    27  H   10.794181  11.511154  10.600498  11.358331   8.883751
    28  H   10.628653  11.339602  10.198368  11.255922   8.869884
    29  H    9.438818  10.243334   9.052478   9.959063   7.872936
    30  H    8.970851   9.640971   8.545598   9.652623   7.164282
    31  N    8.719098   9.515094   8.648141   9.153628   7.034547
    32  H    9.643711  10.468600   9.552620  10.034959   8.029221
    33  H    8.437180   9.227852   8.486562   8.812381   6.801251
    34  C    7.628794   8.240080   7.528134   8.304325   5.525281
    35  H    9.424184  10.047870   9.440994  10.008624   7.340583
    36  O    7.782231   8.239619   7.723432   8.568586   5.451095
    37  O    6.661463   7.353817   6.499245   7.295246   4.757270
    38  H    8.660711   9.084743   8.641727   9.444949   6.288403
    39  H    8.122011   8.968120   7.964956   8.534369   6.599775
    40  Cu   4.765413   5.416582   4.511192   5.509612   2.943031
    41  Cl   5.683935   6.427863   5.026204   6.312335   4.608719
    42  O    6.026132   6.330486   5.717253   6.985971   3.841191
    43  O    4.512651   5.448005   4.458141   4.827166   3.599666
    44  H    4.927682   5.930051   4.724946   5.138970   4.333575
    45  H    5.075511   5.986022   5.177588   5.306178   4.103874
    46  H    6.729786   7.001355   6.519404   7.684017   4.394142
    47  H    6.544949   6.859922   6.096408   7.500382   4.553357
                   11         12         13         14         15
    11  H    0.000000
    12  C    2.837175   0.000000
    13  N    2.584293   2.382534   0.000000
    14  H    3.018653   2.104938   2.119636   0.000000
    15  H    2.432778   3.213519   1.006659   2.661891   0.000000
    16  H    3.546863   2.880862   1.008728   2.246821   1.614787
    17  O    3.268022   1.216733   2.634371   3.151213   3.473276
    18  O    3.667764   1.297387   3.544389   2.502722   4.346953
    19  H    4.333895   1.867331   4.224686   3.423433   5.075087
    20  C    7.082334   5.940448   6.430060   7.746707   6.989359
    21  C    8.256359   7.135818   7.300013   8.775740   7.811783
    22  C    9.055671   7.515349   7.803783   9.097594   8.434275
    23  H    9.378617   7.660514   8.260709   9.364685   8.960085
    24  H    9.993768   8.524084   8.661063  10.030939   9.247698
    25  H    8.657117   6.967496   7.160631   8.406848   7.831413
    26  C    8.080332   7.298644   6.959234   8.686462   7.323696
    27  H    8.978295   7.987565   8.226437   9.702964   8.699850
    28  H    9.097543   8.306528   7.869052   9.622770   8.208259
    29  H    7.774140   7.369329   6.917854   8.744621   7.159994
    30  H    7.529666   6.661729   6.146133   7.890480   6.528881
    31  N    6.739221   6.176938   6.557606   7.982187   6.952811
    32  H    7.644201   7.186690   7.520237   8.986763   7.870314
    33  H    6.377961   5.862533   6.524698   7.765850   6.935906
    34  C    5.939369   4.582465   5.016397   6.300686   5.654855
    35  H    7.561532   6.192570   7.033932   8.121017   7.670874
    36  O    6.298679   4.384295   5.063985   6.044542   5.860588
    37  O    4.958774   4.054483   4.114526   5.628867   4.631550
    38  H    7.159945   5.126598   5.983698   6.832632   6.802714
    39  H    6.187647   5.936335   5.983378   7.581721   6.268250
    40  Cu   3.416839   2.779779   2.049807   3.803780   2.581744
    41  Cl   4.708188   4.927301   3.244245   5.351005   3.149293
    42  O    5.250889   3.523397   3.027828   4.164701   3.821111
    43  O    2.549362   3.553851   3.217758   4.680430   3.222666
    44  H    3.126780   4.450217   3.744069   5.392444   3.541900
    45  H    2.969188   3.778222   3.969500   5.183398   4.076087
    46  H    5.828313   3.767884   3.801450   4.693432   4.660384
    47  H    5.882389   4.414188   3.532614   4.839088   4.167394
                   16         17         18         19         20
    16  H    0.000000
    17  O    3.146604   0.000000
    18  O    3.905554   2.203367   0.000000
    19  H    4.574552   2.291856   0.961280   0.000000
    20  C    6.760326   4.725787   6.673879   6.246170   0.000000
    21  C    7.488636   5.931063   7.934389   7.548506   1.545954
    22  C    7.827617   6.365571   8.184446   7.733478   2.537080
    23  H    8.317014   6.529071   8.178453   7.616173   2.740814
    24  H    8.634933   7.381137   9.223329   8.792469   3.461672
    25  H    7.073797   5.881254   7.644099   7.252808   2.902446
    26  C    7.099546   6.140958   8.276510   8.058330   2.562906
    27  H    8.478430   6.771970   8.751804   8.318721   2.098158
    28  H    7.934220   7.163575   9.281047   9.059758   3.485561
    29  H    7.178563   6.225769   8.412386   8.248410   2.829035
    30  H    6.188660   5.564018   7.681224   7.543770   2.877967
    31  N    7.068581   4.999652   6.985030   6.633009   1.491146
    32  H    8.026448   6.012797   7.979876   7.602756   2.082687
    33  H    7.130956   4.743410   6.563048   6.166319   2.092174
    34  C    5.292745   3.376476   5.391958   5.067916   1.514678
    35  H    7.370973   5.014116   6.737419   6.172161   1.082890
    36  O    5.155087   3.288307   5.008719   4.608050   2.427914
    37  O    4.507974   2.886423   5.068710   4.940907   2.360413
    38  H    6.045118   4.070741   5.589792   5.062893   2.478975
    39  H    6.517555   4.795441   6.886453   6.671806   2.085650
    40  Cu   2.515499   2.043589   4.036624   4.305153   4.429366
    41  Cl   3.411772   4.322124   6.211581   6.562909   5.242562
    42  O    2.633738   2.985034   4.434133   4.595494   4.918792
    43  O    4.120745   3.010257   4.668708   4.933504   4.957835
    44  H    4.595859   3.897393   5.597708   5.882601   5.210285
    45  H    4.879770   3.159136   4.728849   4.846138   4.717480
    46  H    3.473629   3.111268   4.495831   4.464304   4.530960
    47  H    3.009821   3.880351   5.358201   5.547143   5.212963
                   21         22         23         24         25
    21  C    0.000000
    22  C    1.524520   0.000000
    23  H    2.177466   1.085739   0.000000
    24  H    2.136821   1.083788   1.748956   0.000000
    25  H    2.180827   1.086071   1.770822   1.742910   0.000000
    26  C    1.524257   2.520591   3.475636   2.762579   2.764870
    27  H    1.088127   2.118550   2.485983   2.405328   3.044016
    28  H    2.137924   2.728865   3.735589   2.525997   3.045613
    29  H    2.189853   3.482566   4.335327   3.745550   3.791518
    30  H    2.175157   2.797635   3.793908   3.156265   2.602429
    31  N    2.494214   3.840883   4.081622   4.604872   4.292710
    32  H    2.585270   3.993171   4.211810   4.578485   4.650045
    33  H    3.372027   4.576991   4.639505   5.419239   4.990986
    34  C    2.558496   3.155901   3.467631   4.158213   2.968578
    35  H    2.164338   2.716444   2.471556   3.670414   3.192953
    36  O    3.207287   3.184069   3.321341   4.215258   2.685538
    37  O    3.324553   4.149743   4.602744   5.060470   3.904853
    38  H    3.108797   2.755790   2.628555   3.797295   2.357967
    39  H    2.867178   4.278369   4.718528   4.991498   4.575768
    40  Cu   5.287521   5.921600   6.413800   6.788459   5.406412
    41  Cl   5.564351   6.330203   7.118446   6.925185   5.840947
    42  O    5.404751   5.426483   5.909489   6.208124   4.565421
    43  O    6.056412   7.090201   7.499276   7.966029   6.883574
    44  H    6.154387   7.303355   7.805347   8.096551   7.151395
    45  H    5.955514   7.039272   7.338450   7.949660   6.948239
    46  H    5.007534   4.834004   5.206157   5.651944   3.941116
    47  H    5.439491   5.407427   6.023188   6.055888   4.492217
                   26         27         28         29         30
    26  C    0.000000
    27  H    2.139115   0.000000
    28  H    1.083871   2.453438   0.000000
    29  H    1.085247   2.504470   1.743121   0.000000
    30  H    1.085887   3.056696   1.751574   1.758952   0.000000
    31  N    3.044957   2.608686   3.984147   2.740690   3.518484
    32  H    3.153003   2.275550   3.900674   2.748808   3.885308
    33  H    4.035039   3.450894   4.990576   3.726504   4.419816
    34  C    3.044152   3.434589   4.056056   3.358736   2.786422
    35  H    3.486737   2.429300   4.284991   3.821596   3.844128
    36  O    3.821593   4.148104   4.689071   4.384374   3.392387
    37  O    3.331219   4.159610   4.391867   3.344426   2.922054
    38  H    4.026140   3.945987   4.779487   4.708193   3.764854
    39  H    2.894716   3.144499   3.880865   2.346651   3.213065
    40  Cu   4.996497   6.188206   5.963550   4.954634   4.279593
    41  Cl   4.652649   6.414766   5.388057   4.425114   3.856822
    42  O    5.195757   6.469807   5.955755   5.607348   4.248180
    43  O    5.821543   6.673944   6.846760   5.376571   5.453255
    44  H    5.731193   6.709348   6.699380   5.142413   5.414461
    45  H    5.919601   6.466043   6.972039   5.452288   5.699102
    46  H    5.030737   6.071131   5.772308   5.579239   4.157463
    47  H    5.018296   6.518711   5.651021   5.472467   3.984240
                   31         32         33         34         35
    31  N    0.000000
    32  H    1.014426   0.000000
    33  H    1.014880   1.633205   0.000000
    34  C    2.407975   3.299506   2.750694   0.000000
    35  H    2.079565   2.495636   2.295955   2.142326   0.000000
    36  O    3.603140   4.437065   3.845920   1.300269   2.646814
    37  O    2.609945   3.566473   2.882516   1.206667   3.143076
    38  H    3.838307   4.541073   4.079277   1.910325   2.364748
    39  H    1.016620   1.648781   1.632839   2.504721   2.923928
    40  Cu   4.571724   5.525754   4.661920   3.075883   5.123233
    41  Cl   5.219681   5.949485   5.634850   4.223922   6.204375
    42  O    5.689835   6.599447   5.965427   3.464120   5.481839
    43  O    4.386309   5.229291   4.157218   4.083923   5.593480
    44  H    4.476847   5.205564   4.364317   4.492126   5.952604
    45  H    4.002369   4.816571   3.582136   4.032990   5.225653
    46  H    5.499256   6.388946   5.771401   3.129688   4.957665
    47  H    6.008095   6.847215   6.419058   3.870196   5.873378
                   36         37         38         39         40
    36  O    0.000000
    37  O    2.183361   0.000000
    38  H    0.958460   3.003285   0.000000
    39  H    3.801759   2.248412   4.246795   0.000000
    40  Cu   3.410453   2.084366   4.365674   4.012134   0.000000
    41  Cl   4.796352   3.200954   5.697970   4.376259   2.279984
    42  O    2.979905   3.176061   3.775665   5.364003   2.340102
    43  O    4.873248   2.984063   5.725234   3.718852   2.315525
    44  H    5.416518   3.343403   6.266030   3.663526   2.826052
    45  H    4.883195   3.091872   5.643030   3.477843   2.941369
    46  H    2.338014   3.185120   3.005464   5.340785   2.900140
    47  H    3.468110   3.583900   4.206050   5.617506   2.861206
                   41         42         43         44         45
    41  Cl   0.000000
    42  O    3.385386   0.000000
    43  O    3.340549   4.644467   0.000000
    44  H    3.147967   5.139857   0.954308   0.000000
    45  H    4.152387   5.173773   0.954082   1.527425   0.000000
    46  H    4.118733   0.954547   5.101562   5.654761   5.488817
    47  H    3.215551   0.954342   5.153238   5.507034   5.754364
                   46         47
    46  H    0.000000
    47  H    1.526451   0.000000
 Stoichiometry    C10H27ClCuN2O6(2+,2)
 Framework group  C1[X(C10H27ClCuN2O6)]
 Deg. of freedom   135
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.70D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.707235   -1.382515    1.173855
      2          6           0       -4.062335   -0.100726    0.658971
      3          1           0       -3.979619   -2.102895    1.529013
      4          1           0       -5.310235   -1.859460    0.406351
      5          1           0       -5.359017   -1.138499    2.005859
      6          6           0       -5.142035    0.937844    0.361998
      7          1           0       -5.835772    0.564815   -0.386803
      8          1           0       -4.745739    1.883859    0.006723
      9          1           0       -5.703379    1.146067    1.266445
     10          6           0       -3.188360   -0.311751   -0.601042
     11          1           0       -3.400774    0.285307    1.430466
     12          6           0       -2.237465   -1.475183   -0.466096
     13          7           0       -2.350615    0.872391   -0.856687
     14          1           0       -3.836555   -0.519527   -1.446094
     15          1           0       -2.754970    1.696310   -0.443145
     16          1           0       -2.282453    1.052861   -1.846797
     17          8           0       -1.062578   -1.325929   -0.187164
     18          8           0       -2.757717   -2.644143   -0.680763
     19          1           0       -2.099047   -3.334727   -0.565407
     20          6           0        3.532301   -1.053564    0.883335
     21          6           0        4.758358   -0.304183    0.313084
     22          6           0        5.240099   -0.933867   -0.989063
     23          1           0        5.392969   -2.004253   -0.890408
     24          1           0        6.192614   -0.493243   -1.259547
     25          1           0        4.559256   -0.743948   -1.813643
     26          6           0        4.526751    1.194348    0.157767
     27          1           0        5.538377   -0.463233    1.054902
     28          1           0        5.448660    1.660757   -0.169833
     29          1           0        4.239825    1.678068    1.085910
     30          1           0        3.766035    1.409621   -0.586624
     31          7           0        3.230274   -0.580730    2.264901
     32          1           0        4.081883   -0.462426    2.803258
     33          1           0        2.645792   -1.239502    2.769262
     34          6           0        2.269538   -0.846400    0.072927
     35          1           0        3.755571   -2.110560    0.957892
     36          8           0        2.110333   -1.518047   -1.029000
     37          8           0        1.446424   -0.042785    0.437251
     38          1           0        2.788117   -2.174070   -1.198965
     39          1           0        2.732555    0.305564    2.248294
     40         29           0       -0.422268    0.614609   -0.211136
     41         17           0        0.185934    2.810912   -0.279471
     42          8           0        0.139773    0.210382   -2.446485
     43          8           0       -0.959743    0.697047    2.039637
     44          1           0       -0.716473    1.524438    2.448229
     45          1           0       -0.709032    0.010858    2.653284
     46          1           0        0.707337   -0.536934   -2.621272
     47          1           0        0.541733    0.957746   -2.883113
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4695509      0.1500272      0.1391882
 Leave Link  202 at Fri Apr 16 01:20:17 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.38140-102.74878 -39.75409 -34.83351 -34.83289
 Alpha  occ. eigenvalues --  -34.79580 -19.79363 -19.77382 -19.74913 -19.73432
 Alpha  occ. eigenvalues --  -19.71505 -19.71329 -14.95640 -14.85350 -10.80650
 Alpha  occ. eigenvalues --  -10.78063 -10.70777 -10.66583 -10.63684 -10.61337
 Alpha  occ. eigenvalues --  -10.59224 -10.59082 -10.57941 -10.57680  -9.82552
 Alpha  occ. eigenvalues --   -7.47618  -7.47296  -7.47286  -4.78428  -3.23530
 Alpha  occ. eigenvalues --   -3.23452  -3.16113  -1.33854  -1.32252  -1.24902
 Alpha  occ. eigenvalues --   -1.22502  -1.18807  -1.18670  -1.17465  -1.08436
 Alpha  occ. eigenvalues --   -0.97486  -0.94096  -0.88296  -0.86917  -0.86181
 Alpha  occ. eigenvalues --   -0.81926  -0.80190  -0.79497  -0.75766  -0.75285
 Alpha  occ. eigenvalues --   -0.71370  -0.69811  -0.68058  -0.67679  -0.67177
 Alpha  occ. eigenvalues --   -0.66472  -0.65076  -0.64847  -0.64237  -0.62206
 Alpha  occ. eigenvalues --   -0.61589  -0.60714  -0.59336  -0.58571  -0.57805
 Alpha  occ. eigenvalues --   -0.57140  -0.56755  -0.55581  -0.54816  -0.54410
 Alpha  occ. eigenvalues --   -0.53593  -0.53448  -0.52816  -0.52577  -0.52034
 Alpha  occ. eigenvalues --   -0.50985  -0.49579  -0.49206  -0.47989  -0.47545
 Alpha  occ. eigenvalues --   -0.46368  -0.46305  -0.45883  -0.45187  -0.44342
 Alpha  occ. eigenvalues --   -0.44214  -0.43808  -0.43402  -0.42943  -0.42314
 Alpha  occ. eigenvalues --   -0.42126  -0.41094  -0.40717  -0.40271  -0.35835
 Alpha  occ. eigenvalues --   -0.34510  -0.34355
 Alpha virt. eigenvalues --   -0.01591  -0.00931   0.00189   0.00645   0.00964
 Alpha virt. eigenvalues --    0.01380   0.02163   0.02480   0.02746   0.03675
 Alpha virt. eigenvalues --    0.03943   0.04127   0.04359   0.04457   0.05074
 Alpha virt. eigenvalues --    0.05397   0.05654   0.06096   0.06412   0.06721
 Alpha virt. eigenvalues --    0.07490   0.07670   0.07861   0.08198   0.08456
 Alpha virt. eigenvalues --    0.08803   0.09018   0.09378   0.09534   0.10006
 Alpha virt. eigenvalues --    0.10270   0.10556   0.10911   0.11046   0.11715
 Alpha virt. eigenvalues --    0.12084   0.12503   0.12702   0.12848   0.12965
 Alpha virt. eigenvalues --    0.13176   0.13490   0.13710   0.13932   0.14116
 Alpha virt. eigenvalues --    0.14444   0.14816   0.14877   0.15116   0.15153
 Alpha virt. eigenvalues --    0.15506   0.15911   0.15971   0.16322   0.16636
 Alpha virt. eigenvalues --    0.16819   0.17009   0.17266   0.17433   0.17670
 Alpha virt. eigenvalues --    0.17974   0.17992   0.18097   0.18882   0.19054
 Alpha virt. eigenvalues --    0.19181   0.19272   0.19710   0.19879   0.20096
 Alpha virt. eigenvalues --    0.20134   0.20517   0.20616   0.20889   0.21167
 Alpha virt. eigenvalues --    0.21644   0.21997   0.22293   0.22437   0.22969
 Alpha virt. eigenvalues --    0.23147   0.23292   0.23820   0.24329   0.24590
 Alpha virt. eigenvalues --    0.24804   0.24910   0.25577   0.25678   0.26132
 Alpha virt. eigenvalues --    0.26235   0.26708   0.27055   0.27457   0.27595
 Alpha virt. eigenvalues --    0.27943   0.28171   0.28626   0.28894   0.29167
 Alpha virt. eigenvalues --    0.29223   0.29753   0.29857   0.29982   0.30214
 Alpha virt. eigenvalues --    0.30982   0.31093   0.31457   0.31503   0.32120
 Alpha virt. eigenvalues --    0.32784   0.32998   0.33260   0.33724   0.34065
 Alpha virt. eigenvalues --    0.34413   0.34958   0.35142   0.35208   0.35750
 Alpha virt. eigenvalues --    0.36033   0.36289   0.36656   0.37187   0.38139
 Alpha virt. eigenvalues --    0.38352   0.38583   0.39014   0.39212   0.39582
 Alpha virt. eigenvalues --    0.40268   0.40563   0.41103   0.41227   0.41778
 Alpha virt. eigenvalues --    0.42272   0.42529   0.43501   0.44111   0.44250
 Alpha virt. eigenvalues --    0.44880   0.45492   0.45881   0.46772   0.47014
 Alpha virt. eigenvalues --    0.47768   0.48237   0.48707   0.49532   0.49764
 Alpha virt. eigenvalues --    0.50389   0.50625   0.51219   0.52044   0.52692
 Alpha virt. eigenvalues --    0.52870   0.53538   0.53753   0.54061   0.55325
 Alpha virt. eigenvalues --    0.56495   0.57127   0.57267   0.57729   0.58337
 Alpha virt. eigenvalues --    0.59033   0.59216   0.59781   0.60528   0.60742
 Alpha virt. eigenvalues --    0.61900   0.62676   0.63065   0.63236   0.64338
 Alpha virt. eigenvalues --    0.64696   0.65566   0.65729   0.66680   0.67059
 Alpha virt. eigenvalues --    0.67238   0.68211   0.69421   0.69786   0.70862
 Alpha virt. eigenvalues --    0.71511   0.71843   0.72354   0.72535   0.73185
 Alpha virt. eigenvalues --    0.73248   0.74453   0.74926   0.75029   0.75578
 Alpha virt. eigenvalues --    0.75756   0.76343   0.76700   0.77499   0.77932
 Alpha virt. eigenvalues --    0.78269   0.78826   0.79795   0.80264   0.80826
 Alpha virt. eigenvalues --    0.81029   0.81802   0.82046   0.82963   0.84210
 Alpha virt. eigenvalues --    0.84634   0.85155   0.85890   0.86462   0.87241
 Alpha virt. eigenvalues --    0.87351   0.88622   0.89227   0.89848   0.90773
 Alpha virt. eigenvalues --    0.91383   0.92913   0.95812   0.97350   0.98256
 Alpha virt. eigenvalues --    0.99100   1.00504   1.01552   1.02426   1.02948
 Alpha virt. eigenvalues --    1.03300   1.04666   1.05078   1.06455   1.07054
 Alpha virt. eigenvalues --    1.08540   1.08894   1.09582   1.10815   1.13732
 Alpha virt. eigenvalues --    1.14054   1.16448   1.16643   1.16981   1.18185
 Alpha virt. eigenvalues --    1.19500   1.20417   1.20920   1.21234   1.22100
 Alpha virt. eigenvalues --    1.22757   1.23644   1.24362   1.25144   1.25647
 Alpha virt. eigenvalues --    1.26509   1.26844   1.27365   1.28948   1.30720
 Alpha virt. eigenvalues --    1.30941   1.31897   1.33112   1.33999   1.35165
 Alpha virt. eigenvalues --    1.35448   1.38200   1.38914   1.40036   1.40728
 Alpha virt. eigenvalues --    1.42803   1.43034   1.45392   1.46811   1.47582
 Alpha virt. eigenvalues --    1.48599   1.49138   1.50393   1.51465   1.52318
 Alpha virt. eigenvalues --    1.54065   1.54418   1.54722   1.55908   1.56413
 Alpha virt. eigenvalues --    1.56934   1.57293   1.58251   1.58642   1.59548
 Alpha virt. eigenvalues --    1.60403   1.61522   1.62232   1.62611   1.63143
 Alpha virt. eigenvalues --    1.64633   1.65684   1.66067   1.66356   1.67654
 Alpha virt. eigenvalues --    1.68328   1.68629   1.69704   1.70020   1.70488
 Alpha virt. eigenvalues --    1.71266   1.72033   1.72260   1.72844   1.73503
 Alpha virt. eigenvalues --    1.74745   1.75341   1.76079   1.76481   1.77455
 Alpha virt. eigenvalues --    1.77668   1.78455   1.79145   1.80035   1.80643
 Alpha virt. eigenvalues --    1.81155   1.82500   1.82560   1.84322   1.84895
 Alpha virt. eigenvalues --    1.86046   1.86908   1.87635   1.88182   1.88768
 Alpha virt. eigenvalues --    1.89447   1.90423   1.90616   1.91741   1.91830
 Alpha virt. eigenvalues --    1.93058   1.93944   1.95598   1.96309   1.97025
 Alpha virt. eigenvalues --    1.97516   1.99064   2.00696   2.01488   2.01718
 Alpha virt. eigenvalues --    2.03562   2.04735   2.05164   2.05626   2.06529
 Alpha virt. eigenvalues --    2.08061   2.08665   2.09484   2.12057   2.12807
 Alpha virt. eigenvalues --    2.14379   2.15789   2.16729   2.17211   2.17451
 Alpha virt. eigenvalues --    2.18384   2.20569   2.21335   2.21662   2.22363
 Alpha virt. eigenvalues --    2.23802   2.23945   2.25555   2.26905   2.28410
 Alpha virt. eigenvalues --    2.29826   2.31388   2.32096   2.32930   2.33155
 Alpha virt. eigenvalues --    2.34722   2.36022   2.36593   2.38290   2.38912
 Alpha virt. eigenvalues --    2.41867   2.42037   2.43507   2.43938   2.45272
 Alpha virt. eigenvalues --    2.47464   2.48587   2.50771   2.51780   2.52077
 Alpha virt. eigenvalues --    2.55826   2.57140   2.59559   2.60947   2.62330
 Alpha virt. eigenvalues --    2.62756   2.63682   2.63775   2.64688   2.64763
 Alpha virt. eigenvalues --    2.65371   2.66279   2.66482   2.67863   2.69204
 Alpha virt. eigenvalues --    2.69499   2.70201   2.71074   2.71468   2.72650
 Alpha virt. eigenvalues --    2.73106   2.73607   2.75079   2.75860   2.76505
 Alpha virt. eigenvalues --    2.76593   2.76851   2.77958   2.78737   2.79733
 Alpha virt. eigenvalues --    2.80425   2.81333   2.82825   2.84283   2.85364
 Alpha virt. eigenvalues --    2.86437   2.86639   2.88255   2.88834   2.89131
 Alpha virt. eigenvalues --    2.90554   2.92406   2.93916   2.94160   2.95647
 Alpha virt. eigenvalues --    2.97567   2.98951   3.00873   3.01834   3.03767
 Alpha virt. eigenvalues --    3.05418   3.06122   3.06891   3.07152   3.10411
 Alpha virt. eigenvalues --    3.11044   3.11895   3.12885   3.13887   3.14802
 Alpha virt. eigenvalues --    3.15665   3.17364   3.18468   3.19249   3.21077
 Alpha virt. eigenvalues --    3.21429   3.23841   3.26120   3.26325   3.28235
 Alpha virt. eigenvalues --    3.28659   3.29632   3.31241   3.31818   3.33504
 Alpha virt. eigenvalues --    3.34071   3.35849   3.36089   3.39054   3.41508
 Alpha virt. eigenvalues --    3.45559   3.45794   3.47566   3.49073   3.49558
 Alpha virt. eigenvalues --    3.59482   3.60299   3.66665   3.69262   3.73806
 Alpha virt. eigenvalues --    3.74592   3.81436   3.82435   3.87313   3.88464
 Alpha virt. eigenvalues --    3.93096   3.94540   3.94782   3.94974   3.97179
 Alpha virt. eigenvalues --    3.97491   3.98886   3.99533   3.99904   4.00881
 Alpha virt. eigenvalues --    4.02016   4.02744   4.03070   4.05395   4.08166
 Alpha virt. eigenvalues --    4.10412   4.11362   4.12277   4.12948   4.14216
 Alpha virt. eigenvalues --    4.16604   4.21808   4.23803   4.27421   4.31545
 Alpha virt. eigenvalues --    4.34301   4.40358   4.41904   4.45254   4.45535
 Alpha virt. eigenvalues --    4.49873   4.81366   4.84005   4.91423   4.92872
 Alpha virt. eigenvalues --    5.00502   5.20647   5.21785   5.27731   5.29282
 Alpha virt. eigenvalues --    5.30841   5.33059   5.48137   5.51756   5.61289
 Alpha virt. eigenvalues --    5.63654   5.65081   5.69634   5.85467   5.85999
 Alpha virt. eigenvalues --    5.86682   5.87607   6.12812   6.14782   7.64234
 Alpha virt. eigenvalues --    7.66498   7.68170   7.76561   7.82413  10.09904
 Alpha virt. eigenvalues --   10.16783  10.22510  10.29764  24.17772  24.22077
 Alpha virt. eigenvalues --   24.22720  24.26734  24.28323  24.29400  24.40259
 Alpha virt. eigenvalues --   24.41468  24.42252  24.42339  26.37768  26.52812
 Alpha virt. eigenvalues --   26.89910  32.99139  36.03164  36.11847  43.74727
 Alpha virt. eigenvalues --   43.79280  43.84660  50.47713  50.49442  50.54776
 Alpha virt. eigenvalues --   50.55834  50.59789  50.62588 185.51916 217.15141
 Alpha virt. eigenvalues --  982.30904
  Beta  occ. eigenvalues -- -325.38137-102.74813 -39.72422 -34.79748 -34.79707
  Beta  occ. eigenvalues --  -34.78834 -19.79364 -19.77377 -19.74798 -19.73268
  Beta  occ. eigenvalues --  -19.71511 -19.71336 -14.95640 -14.85115 -10.80649
  Beta  occ. eigenvalues --  -10.78066 -10.70771 -10.66587 -10.63684 -10.61337
  Beta  occ. eigenvalues --  -10.59224 -10.59082 -10.57940 -10.57680  -9.82488
  Beta  occ. eigenvalues --   -7.47398  -7.47258  -7.47249  -4.71757  -3.14128
  Beta  occ. eigenvalues --   -3.13195  -3.13164  -1.33797  -1.32149  -1.24777
  Beta  occ. eigenvalues --   -1.22275  -1.18815  -1.18680  -1.17454  -1.08065
  Beta  occ. eigenvalues --   -0.97477  -0.94022  -0.88259  -0.86488  -0.86038
  Beta  occ. eigenvalues --   -0.81924  -0.80178  -0.79450  -0.75635  -0.75198
  Beta  occ. eigenvalues --   -0.71328  -0.69683  -0.67587  -0.67073  -0.66425
  Beta  occ. eigenvalues --   -0.65586  -0.65053  -0.64798  -0.63802  -0.62032
  Beta  occ. eigenvalues --   -0.61553  -0.59217  -0.58610  -0.57440  -0.56242
  Beta  occ. eigenvalues --   -0.55296  -0.55166  -0.53575  -0.53343  -0.53087
  Beta  occ. eigenvalues --   -0.52968  -0.52429  -0.51313  -0.51057  -0.50693
  Beta  occ. eigenvalues --   -0.49197  -0.48776  -0.47896  -0.47405  -0.46354
  Beta  occ. eigenvalues --   -0.46147  -0.45817  -0.45150  -0.44322  -0.44065
  Beta  occ. eigenvalues --   -0.43739  -0.43479  -0.43400  -0.42207  -0.42045
  Beta  occ. eigenvalues --   -0.41634  -0.40738  -0.39813  -0.37556  -0.34320
  Beta  occ. eigenvalues --   -0.34213
  Beta virt. eigenvalues --   -0.04067  -0.01547  -0.00918   0.00232   0.00663
  Beta virt. eigenvalues --    0.00969   0.01385   0.02171   0.02487   0.02767
  Beta virt. eigenvalues --    0.03691   0.03950   0.04129   0.04360   0.04462
  Beta virt. eigenvalues --    0.05082   0.05407   0.05662   0.06102   0.06417
  Beta virt. eigenvalues --    0.06723   0.07500   0.07708   0.07862   0.08202
  Beta virt. eigenvalues --    0.08459   0.08823   0.09023   0.09389   0.09539
  Beta virt. eigenvalues --    0.10013   0.10276   0.10574   0.10924   0.11057
  Beta virt. eigenvalues --    0.11736   0.12090   0.12518   0.12727   0.12881
  Beta virt. eigenvalues --    0.12979   0.13190   0.13529   0.13715   0.13938
  Beta virt. eigenvalues --    0.14152   0.14455   0.14827   0.14882   0.15126
  Beta virt. eigenvalues --    0.15183   0.15517   0.15924   0.16035   0.16337
  Beta virt. eigenvalues --    0.16653   0.16854   0.17107   0.17275   0.17444
  Beta virt. eigenvalues --    0.17743   0.17979   0.18014   0.18123   0.18919
  Beta virt. eigenvalues --    0.19058   0.19190   0.19296   0.19726   0.19895
  Beta virt. eigenvalues --    0.20113   0.20139   0.20523   0.20632   0.20921
  Beta virt. eigenvalues --    0.21194   0.21653   0.22012   0.22317   0.22450
  Beta virt. eigenvalues --    0.22978   0.23159   0.23334   0.23829   0.24345
  Beta virt. eigenvalues --    0.24613   0.24810   0.24926   0.25591   0.25688
  Beta virt. eigenvalues --    0.26152   0.26243   0.26725   0.27083   0.27467
  Beta virt. eigenvalues --    0.27618   0.27965   0.28178   0.28655   0.28910
  Beta virt. eigenvalues --    0.29227   0.29254   0.29777   0.29885   0.29992
  Beta virt. eigenvalues --    0.30252   0.31032   0.31149   0.31481   0.31564
  Beta virt. eigenvalues --    0.32152   0.32820   0.33044   0.33290   0.33787
  Beta virt. eigenvalues --    0.34141   0.34446   0.34992   0.35173   0.35218
  Beta virt. eigenvalues --    0.35761   0.36090   0.36365   0.36688   0.37223
  Beta virt. eigenvalues --    0.38157   0.38384   0.38621   0.39059   0.39238
  Beta virt. eigenvalues --    0.39609   0.40313   0.40591   0.41142   0.41261
  Beta virt. eigenvalues --    0.41853   0.42296   0.42542   0.43537   0.44135
  Beta virt. eigenvalues --    0.44272   0.44896   0.45531   0.45914   0.46794
  Beta virt. eigenvalues --    0.47172   0.47791   0.48260   0.48744   0.49565
  Beta virt. eigenvalues --    0.49789   0.50438   0.50748   0.51253   0.52072
  Beta virt. eigenvalues --    0.52756   0.52900   0.53680   0.53823   0.54142
  Beta virt. eigenvalues --    0.55370   0.56577   0.57204   0.57352   0.57798
  Beta virt. eigenvalues --    0.58409   0.59071   0.59261   0.59843   0.60563
  Beta virt. eigenvalues --    0.60778   0.61939   0.62708   0.63080   0.63291
  Beta virt. eigenvalues --    0.64374   0.64716   0.65589   0.65757   0.66700
  Beta virt. eigenvalues --    0.67086   0.67264   0.68229   0.69448   0.69819
  Beta virt. eigenvalues --    0.70905   0.71541   0.71865   0.72379   0.72620
  Beta virt. eigenvalues --    0.73192   0.73257   0.74459   0.74960   0.75040
  Beta virt. eigenvalues --    0.75604   0.75764   0.76373   0.76724   0.77510
  Beta virt. eigenvalues --    0.77961   0.78288   0.78848   0.79818   0.80281
  Beta virt. eigenvalues --    0.80849   0.81056   0.81846   0.82062   0.82974
  Beta virt. eigenvalues --    0.84322   0.84710   0.85245   0.85995   0.86538
  Beta virt. eigenvalues --    0.87292   0.87355   0.88651   0.89438   0.90157
  Beta virt. eigenvalues --    0.90780   0.91400   0.93504   0.95979   0.97475
  Beta virt. eigenvalues --    0.98307   0.99286   1.00586   1.01677   1.02585
  Beta virt. eigenvalues --    1.03019   1.03507   1.04769   1.05133   1.06549
  Beta virt. eigenvalues --    1.07134   1.08583   1.09035   1.09645   1.10873
  Beta virt. eigenvalues --    1.13789   1.14199   1.16496   1.16702   1.17098
  Beta virt. eigenvalues --    1.18209   1.19551   1.20449   1.21092   1.21346
  Beta virt. eigenvalues --    1.22157   1.22808   1.23713   1.24426   1.25211
  Beta virt. eigenvalues --    1.25735   1.26542   1.26893   1.27413   1.28989
  Beta virt. eigenvalues --    1.30758   1.30981   1.31964   1.33132   1.34055
  Beta virt. eigenvalues --    1.35212   1.35527   1.38251   1.38992   1.40120
  Beta virt. eigenvalues --    1.40779   1.42913   1.43168   1.45449   1.46912
  Beta virt. eigenvalues --    1.47680   1.48723   1.49180   1.50411   1.51513
  Beta virt. eigenvalues --    1.52379   1.54099   1.54499   1.54757   1.55923
  Beta virt. eigenvalues --    1.56462   1.56953   1.57306   1.58312   1.58686
  Beta virt. eigenvalues --    1.59566   1.60456   1.61586   1.62258   1.62662
  Beta virt. eigenvalues --    1.63291   1.64775   1.65829   1.66178   1.66445
  Beta virt. eigenvalues --    1.67666   1.68356   1.68729   1.69768   1.70053
  Beta virt. eigenvalues --    1.70511   1.71360   1.72094   1.72283   1.72881
  Beta virt. eigenvalues --    1.73530   1.74769   1.75411   1.76113   1.76543
  Beta virt. eigenvalues --    1.77477   1.77719   1.78509   1.79203   1.80061
  Beta virt. eigenvalues --    1.80692   1.81183   1.82567   1.82602   1.84377
  Beta virt. eigenvalues --    1.84929   1.86079   1.87045   1.87670   1.88241
  Beta virt. eigenvalues --    1.88804   1.89742   1.90468   1.90908   1.91812
  Beta virt. eigenvalues --    1.91874   1.93266   1.93978   1.95656   1.96376
  Beta virt. eigenvalues --    1.97117   1.97620   1.99113   2.01062   2.01615
  Beta virt. eigenvalues --    2.01939   2.03632   2.05030   2.05254   2.06058
  Beta virt. eigenvalues --    2.06699   2.08315   2.08983   2.09619   2.12239
  Beta virt. eigenvalues --    2.12822   2.14442   2.15856   2.16796   2.17227
  Beta virt. eigenvalues --    2.17515   2.18456   2.20610   2.21380   2.21702
  Beta virt. eigenvalues --    2.22463   2.23868   2.24103   2.25635   2.26981
  Beta virt. eigenvalues --    2.28756   2.30115   2.31896   2.32500   2.33140
  Beta virt. eigenvalues --    2.33837   2.35191   2.36068   2.37486   2.39087
  Beta virt. eigenvalues --    2.39393   2.42050   2.42225   2.43752   2.44063
  Beta virt. eigenvalues --    2.45324   2.47670   2.49058   2.51165   2.51848
  Beta virt. eigenvalues --    2.52117   2.56013   2.57176   2.59601   2.60967
  Beta virt. eigenvalues --    2.62341   2.63030   2.63699   2.63797   2.64753
  Beta virt. eigenvalues --    2.64811   2.65376   2.66309   2.66531   2.68043
  Beta virt. eigenvalues --    2.69222   2.69565   2.70443   2.71104   2.71536
  Beta virt. eigenvalues --    2.72734   2.73136   2.73696   2.75197   2.75962
  Beta virt. eigenvalues --    2.76561   2.76608   2.76884   2.78016   2.78801
  Beta virt. eigenvalues --    2.79777   2.80473   2.81365   2.82868   2.84298
  Beta virt. eigenvalues --    2.85396   2.86457   2.86657   2.88273   2.88859
  Beta virt. eigenvalues --    2.89230   2.90584   2.92436   2.93967   2.94183
  Beta virt. eigenvalues --    2.95705   2.97643   2.98975   3.01085   3.02023
  Beta virt. eigenvalues --    3.03862   3.05447   3.06166   3.06949   3.07213
  Beta virt. eigenvalues --    3.10437   3.11155   3.11926   3.12926   3.14000
  Beta virt. eigenvalues --    3.14842   3.15843   3.17395   3.18477   3.19296
  Beta virt. eigenvalues --    3.21126   3.21460   3.23892   3.26162   3.26378
  Beta virt. eigenvalues --    3.28257   3.28698   3.29647   3.31255   3.31834
  Beta virt. eigenvalues --    3.33626   3.34096   3.35890   3.36128   3.39220
  Beta virt. eigenvalues --    3.41585   3.45633   3.45807   3.47601   3.49177
  Beta virt. eigenvalues --    3.49646   3.59487   3.60336   3.66743   3.69297
  Beta virt. eigenvalues --    3.73927   3.74758   3.81533   3.82601   3.87318
  Beta virt. eigenvalues --    3.88549   3.93102   3.94546   3.94785   3.95000
  Beta virt. eigenvalues --    3.97251   3.97512   3.99235   3.99897   4.00617
  Beta virt. eigenvalues --    4.00971   4.02509   4.03972   4.05642   4.06079
  Beta virt. eigenvalues --    4.09785   4.11426   4.12834   4.13880   4.14869
  Beta virt. eigenvalues --    4.16337   4.17729   4.22628   4.24310   4.28478
  Beta virt. eigenvalues --    4.32721   4.34808   4.40377   4.42035   4.45330
  Beta virt. eigenvalues --    4.45582   4.50102   4.81367   4.84010   4.91556
  Beta virt. eigenvalues --    4.92879   5.00627   5.20642   5.21781   5.27739
  Beta virt. eigenvalues --    5.29404   5.30860   5.33139   5.48464   5.51879
  Beta virt. eigenvalues --    5.61323   5.63690   5.65088   5.69660   5.85518
  Beta virt. eigenvalues --    5.86071   5.86694   5.87607   6.12909   6.14918
  Beta virt. eigenvalues --    7.65909   7.68129   7.70130   7.84129   7.88162
  Beta virt. eigenvalues --   10.10030  10.20813  10.23552  10.33818  24.17775
  Beta virt. eigenvalues --   24.22079  24.22718  24.26732  24.28322  24.29401
  Beta virt. eigenvalues --   24.40259  24.41468  24.42252  24.42339  26.37801
  Beta virt. eigenvalues --   26.52845  26.90059  33.02044  36.03165  36.12046
  Beta virt. eigenvalues --   43.77808  43.80137  43.87759  50.47730  50.49469
  Beta virt. eigenvalues --   50.54771  50.55830  50.59871  50.62693 185.52940
  Beta virt. eigenvalues --  217.15189 982.31095
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    6.448878  -0.458939   0.381544   0.338513   0.447894  -0.413343
     2  C   -0.458939  13.111749  -0.051773   0.055166  -0.058031  -1.177274
     3  H    0.381544  -0.051773   0.570929  -0.041677  -0.023505   0.031080
     4  H    0.338513   0.055166  -0.041677   0.505870  -0.030959  -0.024391
     5  H    0.447894  -0.058031  -0.023505  -0.030959   0.528192   0.009922
     6  C   -0.413343  -1.177274   0.031080  -0.024391   0.009922   6.780383
     7  H   -0.029384   0.036931  -0.001040   0.010012  -0.000776   0.367231
     8  H    0.017605  -0.073887  -0.006286  -0.002326   0.003154   0.421069
     9  H    0.017336   0.014695   0.003095   0.001862   0.000063   0.374797
    10  C   -0.510440 -11.367191   0.072328   0.059116  -0.082367   1.219313
    11  H   -0.113297   0.427914  -0.014923   0.012069  -0.020584  -0.112183
    12  C    0.661084   3.557804  -0.086249  -0.049692   0.038832  -0.892974
    13  N    0.097714   1.510997  -0.016957  -0.008226   0.013577  -0.089307
    14  H   -0.045223  -0.158966   0.000182   0.010752  -0.005217  -0.083984
    15  H    0.017796   0.281982   0.004168  -0.002423   0.001272  -0.063104
    16  H    0.011747  -0.068560  -0.000707  -0.000252   0.000119   0.032136
    17  O    0.028475   0.022079   0.003405  -0.003432   0.000452   0.002223
    18  O    0.023961  -0.036308  -0.011391  -0.008646   0.004681   0.004740
    19  H    0.005161   0.044937  -0.003890  -0.000201   0.000215  -0.010543
    20  C    0.000594   0.067368  -0.002588  -0.000035   0.000451  -0.001523
    21  C    0.000186  -0.005614   0.000168  -0.000003  -0.000033  -0.000263
    22  C    0.000082  -0.000192  -0.000009   0.000001   0.000001  -0.000006
    23  H   -0.000004   0.000051   0.000002   0.000000   0.000000  -0.000001
    24  H    0.000002  -0.000015  -0.000001   0.000000   0.000000  -0.000001
    25  H    0.000000  -0.000169   0.000014  -0.000001  -0.000001  -0.000008
    26  C   -0.000096   0.002305   0.000058  -0.000007   0.000007   0.000051
    27  H   -0.000005  -0.000023  -0.000003  -0.000001   0.000000  -0.000005
    28  H   -0.000002   0.000022   0.000003   0.000000   0.000000   0.000004
    29  H    0.000036  -0.000201   0.000010   0.000001  -0.000001  -0.000040
    30  H   -0.000146  -0.000625  -0.000048   0.000002   0.000002   0.000257
    31  N   -0.000417   0.000849   0.000008  -0.000002   0.000004   0.000002
    32  H   -0.000054   0.000566  -0.000023   0.000001   0.000004   0.000004
    33  H    0.000039  -0.001520   0.000246  -0.000010  -0.000017   0.000052
    34  C    0.011241  -0.028839   0.000873  -0.000079   0.000004  -0.001572
    35  H   -0.000130   0.001971  -0.000176   0.000002   0.000020   0.000102
    36  O    0.000152  -0.000407   0.000087   0.000007  -0.000009  -0.000248
    37  O   -0.002137   0.020162  -0.000801  -0.000029   0.000183   0.002338
    38  H    0.000291  -0.002168   0.000069   0.000008  -0.000014  -0.000027
    39  H    0.000284  -0.001748   0.000076  -0.000011  -0.000004   0.000179
    40  Cu  -0.174475  -0.120978   0.005903  -0.004366   0.001992   0.184571
    41  Cl   0.000553  -0.002544   0.001356   0.000126  -0.000432   0.020450
    42  O    0.003790  -0.020684  -0.000083   0.000146   0.000000  -0.000808
    43  O    0.015799   0.149461  -0.001647  -0.000553   0.002364  -0.017651
    44  H    0.002331  -0.014349   0.000703   0.000047  -0.000217  -0.002002
    45  H   -0.002864   0.013507  -0.000421  -0.000203   0.000373   0.002996
    46  H   -0.000101  -0.002364  -0.000178   0.000056  -0.000014   0.000168
    47  H    0.000173   0.003323   0.000126   0.000008  -0.000010  -0.000221
               7          8          9         10         11         12
     1  C   -0.029384   0.017605   0.017336  -0.510440  -0.113297   0.661084
     2  C    0.036931  -0.073887   0.014695 -11.367191   0.427914   3.557804
     3  H   -0.001040  -0.006286   0.003095   0.072328  -0.014923  -0.086249
     4  H    0.010012  -0.002326   0.001862   0.059116   0.012069  -0.049692
     5  H   -0.000776   0.003154   0.000063  -0.082367  -0.020584   0.038832
     6  C    0.367231   0.421069   0.374797   1.219313  -0.112183  -0.892974
     7  H    0.524288  -0.043922  -0.030295   0.038300   0.011198  -0.035171
     8  H   -0.043922   0.618924  -0.035642  -0.055130  -0.007384   0.014239
     9  H   -0.030295  -0.035642   0.533938  -0.072022  -0.014631   0.015494
    10  C    0.038300  -0.055130  -0.072022  32.178997   0.278563 -11.519740
    11  H    0.011198  -0.007384  -0.014631   0.278563   0.512489  -0.121124
    12  C   -0.035171   0.014239   0.015494 -11.519740  -0.121124  12.992155
    13  N   -0.007283   0.018678   0.014110  -4.018885  -0.044332   1.404907
    14  H    0.001848  -0.009459   0.001419   1.068047   0.019619  -0.311532
    15  H   -0.004916  -0.033892   0.009102  -0.428743  -0.020091   0.145567
    16  H    0.001041   0.006916  -0.000298   0.090827  -0.000119  -0.071296
    17  O    0.000327  -0.003256   0.001236  -0.226414  -0.008859   0.387807
    18  O    0.000990  -0.000971   0.000368  -0.113391   0.003831   0.452607
    19  H   -0.000716   0.000045   0.000114  -0.164257  -0.000210   0.133397
    20  C    0.000000  -0.000020   0.000175  -0.311567  -0.005666   0.151203
    21  C    0.000011  -0.000061  -0.000022   0.018959   0.000935  -0.009276
    22  C   -0.000001  -0.000006   0.000001   0.000942  -0.000075   0.002229
    23  H    0.000000   0.000001   0.000000  -0.000190   0.000006   0.000040
    24  H    0.000000   0.000000   0.000000  -0.000039  -0.000005   0.000194
    25  H    0.000000  -0.000012   0.000000   0.001984  -0.000001  -0.001122
    26  C    0.000000  -0.000106   0.000010  -0.004622  -0.000188  -0.002330
    27  H    0.000001  -0.000003  -0.000001  -0.000352   0.000028  -0.000371
    28  H    0.000000  -0.000001   0.000000   0.000010   0.000009  -0.000177
    29  H   -0.000001   0.000013   0.000000   0.001857  -0.000037  -0.000130
    30  H    0.000001   0.000220  -0.000014  -0.003806   0.000065   0.001071
    31  N    0.000005  -0.000053  -0.000012  -0.005222   0.000245   0.002005
    32  H    0.000000  -0.000005   0.000001  -0.001821  -0.000110   0.000949
    33  H    0.000003   0.000002  -0.000005   0.005685   0.000298  -0.004326
    34  C   -0.000194   0.000289   0.000264   0.037642   0.000005   0.085170
    35  H   -0.000004   0.000022   0.000006  -0.006198  -0.000240   0.003350
    36  O   -0.000002  -0.000030   0.000001  -0.002961   0.000214   0.005218
    37  O   -0.000116   0.000353   0.000062  -0.097904  -0.002983   0.061112
    38  H   -0.000006  -0.000003   0.000003   0.007150   0.000146  -0.001099
    39  H   -0.000011   0.000098   0.000002   0.004813   0.000596  -0.005040
    40  Cu  -0.002664   0.030417  -0.006480   0.596083  -0.031431  -1.140940
    41  Cl   0.000243  -0.006634   0.001224   0.266846   0.006394  -0.284171
    42  O   -0.000084   0.000592  -0.000007   0.087140  -0.000439   0.030011
    43  O   -0.001409  -0.001103   0.001885  -0.261078  -0.031370   0.156760
    44  H   -0.000076   0.000361   0.000171   0.033040   0.004013  -0.012607
    45  H    0.000099  -0.000236   0.000259  -0.000777  -0.001337  -0.017343
    46  H   -0.000044   0.000179  -0.000012   0.002937   0.000567  -0.002741
    47  H   -0.000033  -0.000357   0.000073  -0.014761  -0.000185   0.006001
              13         14         15         16         17         18
     1  C    0.097714  -0.045223   0.017796   0.011747   0.028475   0.023961
     2  C    1.510997  -0.158966   0.281982  -0.068560   0.022079  -0.036308
     3  H   -0.016957   0.000182   0.004168  -0.000707   0.003405  -0.011391
     4  H   -0.008226   0.010752  -0.002423  -0.000252  -0.003432  -0.008646
     5  H    0.013577  -0.005217   0.001272   0.000119   0.000452   0.004681
     6  C   -0.089307  -0.083984  -0.063104   0.032136   0.002223   0.004740
     7  H   -0.007283   0.001848  -0.004916   0.001041   0.000327   0.000990
     8  H    0.018678  -0.009459  -0.033892   0.006916  -0.003256  -0.000971
     9  H    0.014110   0.001419   0.009102  -0.000298   0.001236   0.000368
    10  C   -4.018885   1.068047  -0.428743   0.090827  -0.226414  -0.113391
    11  H   -0.044332   0.019619  -0.020091  -0.000119  -0.008859   0.003831
    12  C    1.404907  -0.311532   0.145567  -0.071296   0.387807   0.452607
    13  N    7.572077  -0.215420   0.379569   0.344140   0.009157  -0.000977
    14  H   -0.215420   0.449658   0.007652  -0.009913  -0.012685  -0.019232
    15  H    0.379569   0.007652   0.534841  -0.056172   0.017075   0.003061
    16  H    0.344140  -0.009913  -0.056172   0.358698  -0.002404  -0.001471
    17  O    0.009157  -0.012685   0.017075  -0.002404   7.991944  -0.085480
    18  O   -0.000977  -0.019232   0.003061  -0.001471  -0.085480   7.664036
    19  H    0.008713   0.002800   0.001428  -0.001385  -0.007863   0.288407
    20  C    0.038300  -0.006276  -0.001013   0.004246   0.008706  -0.003048
    21  C   -0.000625   0.000546   0.000709  -0.000819   0.002887   0.000105
    22  C   -0.000132   0.000002   0.000088   0.000096   0.000681  -0.000076
    23  H    0.000067  -0.000013  -0.000037   0.000026  -0.000123   0.000008
    24  H    0.000021   0.000000   0.000012  -0.000003   0.000045  -0.000004
    25  H   -0.000336   0.000077   0.000278  -0.000282  -0.000046   0.000003
    26  C    0.001480  -0.000041   0.002185  -0.000973  -0.001682   0.000064
    27  H    0.000017  -0.000006   0.000042  -0.000030  -0.000098   0.000001
    28  H    0.000037   0.000004   0.000027  -0.000032   0.000006   0.000002
    29  H   -0.000202   0.000057  -0.000141  -0.000078   0.000349  -0.000003
    30  H    0.000072  -0.000297  -0.003120   0.001611  -0.000677  -0.000004
    31  N    0.001630  -0.000046   0.001180  -0.000422   0.001138   0.000092
    32  H    0.000309  -0.000032   0.000092  -0.000009   0.000093  -0.000005
    33  H   -0.000595   0.000117  -0.000106  -0.000017  -0.000371   0.000146
    34  C   -0.041816   0.003209  -0.004730   0.011624   0.026415  -0.005776
    35  H    0.000651  -0.000190  -0.000131   0.000194   0.000904  -0.000370
    36  O   -0.000323   0.000221   0.000179   0.000019   0.002223   0.000281
    37  O    0.024565  -0.001094   0.001040   0.000752  -0.013843  -0.000944
    38  H   -0.001983   0.000498  -0.000013   0.000354  -0.003270   0.000395
    39  H   -0.001584   0.000114  -0.000896   0.000269  -0.001708   0.000017
    40  Cu  -0.116869  -0.041054  -0.028944  -0.021898   0.107464  -0.022563
    41  Cl  -0.009823   0.002780   0.022733   0.032983  -0.026487  -0.000360
    42  O   -0.095682   0.000376  -0.004430   0.009601   0.001380  -0.001309
    43  O   -0.033600  -0.000163   0.017667   0.000668  -0.004523  -0.000079
    44  H    0.000966   0.000861  -0.002303   0.000747   0.000943  -0.000020
    45  H    0.007206  -0.000460   0.001550   0.000393   0.000307   0.000106
    46  H    0.002652   0.000466  -0.000768   0.001626  -0.002735  -0.000180
    47  H    0.008308   0.000554   0.002998  -0.001631   0.001911   0.000282
              19         20         21         22         23         24
     1  C    0.005161   0.000594   0.000186   0.000082  -0.000004   0.000002
     2  C    0.044937   0.067368  -0.005614  -0.000192   0.000051  -0.000015
     3  H   -0.003890  -0.002588   0.000168  -0.000009   0.000002  -0.000001
     4  H   -0.000201  -0.000035  -0.000003   0.000001   0.000000   0.000000
     5  H    0.000215   0.000451  -0.000033   0.000001   0.000000   0.000000
     6  C   -0.010543  -0.001523  -0.000263  -0.000006  -0.000001  -0.000001
     7  H   -0.000716   0.000000   0.000011  -0.000001   0.000000   0.000000
     8  H    0.000045  -0.000020  -0.000061  -0.000006   0.000001   0.000000
     9  H    0.000114   0.000175  -0.000022   0.000001   0.000000   0.000000
    10  C   -0.164257  -0.311567   0.018959   0.000942  -0.000190  -0.000039
    11  H   -0.000210  -0.005666   0.000935  -0.000075   0.000006  -0.000005
    12  C    0.133397   0.151203  -0.009276   0.002229   0.000040   0.000194
    13  N    0.008713   0.038300  -0.000625  -0.000132   0.000067   0.000021
    14  H    0.002800  -0.006276   0.000546   0.000002  -0.000013   0.000000
    15  H    0.001428  -0.001013   0.000709   0.000088  -0.000037   0.000012
    16  H   -0.001385   0.004246  -0.000819   0.000096   0.000026  -0.000003
    17  O   -0.007863   0.008706   0.002887   0.000681  -0.000123   0.000045
    18  O    0.288407  -0.003048   0.000105  -0.000076   0.000008  -0.000004
    19  H    0.358656   0.002752  -0.000051   0.000002   0.000020   0.000003
    20  C    0.002752  20.243231  -2.668363   0.050186   0.007549   0.054344
    21  C   -0.000051  -2.668363   8.110251  -0.215116  -0.048615  -0.071267
    22  C    0.000002   0.050186  -0.215116   5.793299   0.402607   0.410578
    23  H    0.000020   0.007549  -0.048615   0.402607   0.545877  -0.012766
    24  H    0.000003   0.054344  -0.071267   0.410578  -0.012766   0.505769
    25  H   -0.000069  -0.079149   0.080721   0.375116  -0.056963  -0.038393
    26  C   -0.000014   0.160819  -0.589871  -0.148128   0.009918   0.000203
    27  H   -0.000004  -0.042822   0.563377  -0.022826  -0.016513  -0.020942
    28  H   -0.000003  -0.062105  -0.133172   0.004985   0.001741  -0.009731
    29  H    0.000000  -0.153430   0.030212   0.007812  -0.002266   0.001375
    30  H    0.000005   0.049085   0.072530  -0.033516   0.002035   0.001265
    31  N   -0.000129  -1.549079   0.217897   0.029153  -0.008602  -0.003525
    32  H   -0.000009   0.090625   0.014430  -0.007988   0.000310   0.000918
    33  H   -0.000014   0.006596  -0.005845   0.004217   0.000779  -0.000856
    34  C   -0.002516  -8.827676   0.361150   0.126785   0.008729  -0.011254
    35  H   -0.000155   0.757616  -0.159247  -0.017384  -0.003217   0.006625
    36  O    0.000257   0.254874   0.014429   0.004523  -0.010055   0.001325
    37  O    0.000904  -0.597863  -0.026793   0.009200   0.003399  -0.001717
    38  H    0.000525  -0.175148  -0.018284   0.006668   0.005171  -0.000727
    39  H   -0.000082  -0.003649   0.005556  -0.004270   0.000481  -0.001162
    40  Cu  -0.020219  -0.790867   0.135831  -0.030101   0.001336  -0.001047
    41  Cl  -0.001874   0.024059  -0.010433  -0.002310  -0.000089  -0.000091
    42  O    0.000939   0.015505  -0.006271   0.004987   0.000146   0.000126
    43  O    0.001524  -0.016439   0.001689   0.000929  -0.000002   0.000004
    44  H   -0.000112   0.000389  -0.000750   0.000199  -0.000003  -0.000009
    45  H    0.000175   0.009551  -0.001560   0.000167  -0.000003   0.000031
    46  H    0.000163  -0.021306  -0.003137  -0.000263   0.000253   0.000054
    47  H    0.000178   0.010267  -0.002432   0.001328   0.000178  -0.000097
              25         26         27         28         29         30
     1  C    0.000000  -0.000096  -0.000005  -0.000002   0.000036  -0.000146
     2  C   -0.000169   0.002305  -0.000023   0.000022  -0.000201  -0.000625
     3  H    0.000014   0.000058  -0.000003   0.000003   0.000010  -0.000048
     4  H   -0.000001  -0.000007  -0.000001   0.000000   0.000001   0.000002
     5  H   -0.000001   0.000007   0.000000   0.000000  -0.000001   0.000002
     6  C   -0.000008   0.000051  -0.000005   0.000004  -0.000040   0.000257
     7  H    0.000000   0.000000   0.000001   0.000000  -0.000001   0.000001
     8  H   -0.000012  -0.000106  -0.000003  -0.000001   0.000013   0.000220
     9  H    0.000000   0.000010  -0.000001   0.000000   0.000000  -0.000014
    10  C    0.001984  -0.004622  -0.000352   0.000010   0.001857  -0.003806
    11  H   -0.000001  -0.000188   0.000028   0.000009  -0.000037   0.000065
    12  C   -0.001122  -0.002330  -0.000371  -0.000177  -0.000130   0.001071
    13  N   -0.000336   0.001480   0.000017   0.000037  -0.000202   0.000072
    14  H    0.000077  -0.000041  -0.000006   0.000004   0.000057  -0.000297
    15  H    0.000278   0.002185   0.000042   0.000027  -0.000141  -0.003120
    16  H   -0.000282  -0.000973  -0.000030  -0.000032  -0.000078   0.001611
    17  O   -0.000046  -0.001682  -0.000098   0.000006   0.000349  -0.000677
    18  O    0.000003   0.000064   0.000001   0.000002  -0.000003  -0.000004
    19  H   -0.000069  -0.000014  -0.000004  -0.000003   0.000000   0.000005
    20  C   -0.079149   0.160819  -0.042822  -0.062105  -0.153430   0.049085
    21  C    0.080721  -0.589871   0.563377  -0.133172   0.030212   0.072530
    22  C    0.375116  -0.148128  -0.022826   0.004985   0.007812  -0.033516
    23  H   -0.056963   0.009918  -0.016513   0.001741  -0.002266   0.002035
    24  H   -0.038393   0.000203  -0.020942  -0.009731   0.001375   0.001265
    25  H    0.549383  -0.024409   0.018162   0.006726  -0.002623  -0.003926
    26  C   -0.024409   6.191247  -0.133818   0.471987   0.386279   0.241006
    27  H    0.018162  -0.133818   0.514233  -0.011526  -0.011839   0.014052
    28  H    0.006726   0.471987  -0.011526   0.488803  -0.009760  -0.032618
    29  H   -0.002623   0.386279  -0.011839  -0.009760   0.548625  -0.069870
    30  H   -0.003926   0.241006   0.014052  -0.032618  -0.069870   0.627784
    31  N    0.000128   0.090341  -0.033613   0.009327   0.059610  -0.045984
    32  H    0.000500  -0.013143   0.002034  -0.000749  -0.009073   0.002900
    33  H   -0.000764   0.004961  -0.000876   0.000726   0.005613  -0.002398
    34  C   -0.020354  -0.092904  -0.069472   0.067786   0.078168  -0.028481
    35  H   -0.005585   0.033110  -0.017958  -0.003167   0.000621  -0.001195
    36  O    0.006884  -0.004868   0.001946  -0.002001  -0.000633  -0.007048
    37  O    0.003312   0.045641  -0.007698   0.005022   0.003598  -0.002295
    38  H   -0.002734   0.007648   0.001227   0.000229  -0.000543   0.003809
    39  H   -0.000053  -0.014871   0.009336  -0.000612  -0.011275   0.014380
    40  Cu   0.014818   0.058000   0.003620   0.004746  -0.004982  -0.012114
    41  Cl  -0.003881  -0.027802  -0.000182  -0.000447   0.000110   0.040855
    42  O   -0.001448  -0.005362  -0.000439  -0.000460   0.001690  -0.002218
    43  O   -0.000171  -0.003760  -0.000178  -0.000105   0.000289   0.000122
    44  H    0.000091   0.000165  -0.000096   0.000045   0.000914  -0.001052
    45  H   -0.000049   0.000031  -0.000218  -0.000066  -0.000127   0.000075
    46  H   -0.002636   0.000413  -0.000332   0.000096   0.000011   0.001638
    47  H   -0.001686   0.001140  -0.000099  -0.000009   0.000001  -0.000647
              31         32         33         34         35         36
     1  C   -0.000417  -0.000054   0.000039   0.011241  -0.000130   0.000152
     2  C    0.000849   0.000566  -0.001520  -0.028839   0.001971  -0.000407
     3  H    0.000008  -0.000023   0.000246   0.000873  -0.000176   0.000087
     4  H   -0.000002   0.000001  -0.000010  -0.000079   0.000002   0.000007
     5  H    0.000004   0.000004  -0.000017   0.000004   0.000020  -0.000009
     6  C    0.000002   0.000004   0.000052  -0.001572   0.000102  -0.000248
     7  H    0.000005   0.000000   0.000003  -0.000194  -0.000004  -0.000002
     8  H   -0.000053  -0.000005   0.000002   0.000289   0.000022  -0.000030
     9  H   -0.000012   0.000001  -0.000005   0.000264   0.000006   0.000001
    10  C   -0.005222  -0.001821   0.005685   0.037642  -0.006198  -0.002961
    11  H    0.000245  -0.000110   0.000298   0.000005  -0.000240   0.000214
    12  C    0.002005   0.000949  -0.004326   0.085170   0.003350   0.005218
    13  N    0.001630   0.000309  -0.000595  -0.041816   0.000651  -0.000323
    14  H   -0.000046  -0.000032   0.000117   0.003209  -0.000190   0.000221
    15  H    0.001180   0.000092  -0.000106  -0.004730  -0.000131   0.000179
    16  H   -0.000422  -0.000009  -0.000017   0.011624   0.000194   0.000019
    17  O    0.001138   0.000093  -0.000371   0.026415   0.000904   0.002223
    18  O    0.000092  -0.000005   0.000146  -0.005776  -0.000370   0.000281
    19  H   -0.000129  -0.000009  -0.000014  -0.002516  -0.000155   0.000257
    20  C   -1.549079   0.090625   0.006596  -8.827676   0.757616   0.254874
    21  C    0.217897   0.014430  -0.005845   0.361150  -0.159247   0.014429
    22  C    0.029153  -0.007988   0.004217   0.126785  -0.017384   0.004523
    23  H   -0.008602   0.000310   0.000779   0.008729  -0.003217  -0.010055
    24  H   -0.003525   0.000918  -0.000856  -0.011254   0.006625   0.001325
    25  H    0.000128   0.000500  -0.000764  -0.020354  -0.005585   0.006884
    26  C    0.090341  -0.013143   0.004961  -0.092904   0.033110  -0.004868
    27  H   -0.033613   0.002034  -0.000876  -0.069472  -0.017958   0.001946
    28  H    0.009327  -0.000749   0.000726   0.067786  -0.003167  -0.002001
    29  H    0.059610  -0.009073   0.005613   0.078168   0.000621  -0.000633
    30  H   -0.045984   0.002900  -0.002398  -0.028481  -0.001195  -0.007048
    31  N    6.881766   0.263104   0.332306   0.629964  -0.052104  -0.003434
    32  H    0.263104   0.329375  -0.012169  -0.029748  -0.001228   0.002138
    33  H    0.332306  -0.012169   0.300209   0.003017  -0.008273  -0.001969
    34  C    0.629964  -0.029748   0.003017  13.525018  -0.285927   0.097833
    35  H   -0.052104  -0.001228  -0.008273  -0.285927   0.392461   0.026083
    36  O   -0.003434   0.002138  -0.001969   0.097833   0.026083   7.710535
    37  O   -0.009583   0.004210   0.002062   0.413019  -0.013658  -0.100130
    38  H   -0.000435  -0.002411   0.003228   0.238886  -0.019036   0.155343
    39  H    0.284304  -0.015630  -0.012218   0.042205   0.001852  -0.003658
    40  Cu   0.110591   0.004152   0.000498  -0.646060  -0.026183  -0.010338
    41  Cl  -0.023010  -0.001432   0.000890   0.161350   0.000660  -0.003842
    42  O   -0.001509  -0.000107   0.000273   0.103271  -0.000257  -0.012135
    43  O    0.000787  -0.000307   0.000014   0.049949  -0.000051  -0.000609
    44  H   -0.002989  -0.000319   0.000887   0.007076   0.000120  -0.000023
    45  H   -0.004203   0.000411  -0.001556  -0.001612   0.000557  -0.000239
    46  H    0.000476   0.000017  -0.000099   0.021358   0.001181   0.007488
    47  H   -0.000014  -0.000034   0.000116   0.010947  -0.000160  -0.001040
              37         38         39         40         41         42
     1  C   -0.002137   0.000291   0.000284  -0.174475   0.000553   0.003790
     2  C    0.020162  -0.002168  -0.001748  -0.120978  -0.002544  -0.020684
     3  H   -0.000801   0.000069   0.000076   0.005903   0.001356  -0.000083
     4  H   -0.000029   0.000008  -0.000011  -0.004366   0.000126   0.000146
     5  H    0.000183  -0.000014  -0.000004   0.001992  -0.000432   0.000000
     6  C    0.002338  -0.000027   0.000179   0.184571   0.020450  -0.000808
     7  H   -0.000116  -0.000006  -0.000011  -0.002664   0.000243  -0.000084
     8  H    0.000353  -0.000003   0.000098   0.030417  -0.006634   0.000592
     9  H    0.000062   0.000003   0.000002  -0.006480   0.001224  -0.000007
    10  C   -0.097904   0.007150   0.004813   0.596083   0.266846   0.087140
    11  H   -0.002983   0.000146   0.000596  -0.031431   0.006394  -0.000439
    12  C    0.061112  -0.001099  -0.005040  -1.140940  -0.284171   0.030011
    13  N    0.024565  -0.001983  -0.001584  -0.116869  -0.009823  -0.095682
    14  H   -0.001094   0.000498   0.000114  -0.041054   0.002780   0.000376
    15  H    0.001040  -0.000013  -0.000896  -0.028944   0.022733  -0.004430
    16  H    0.000752   0.000354   0.000269  -0.021898   0.032983   0.009601
    17  O   -0.013843  -0.003270  -0.001708   0.107464  -0.026487   0.001380
    18  O   -0.000944   0.000395   0.000017  -0.022563  -0.000360  -0.001309
    19  H    0.000904   0.000525  -0.000082  -0.020219  -0.001874   0.000939
    20  C   -0.597863  -0.175148  -0.003649  -0.790867   0.024059   0.015505
    21  C   -0.026793  -0.018284   0.005556   0.135831  -0.010433  -0.006271
    22  C    0.009200   0.006668  -0.004270  -0.030101  -0.002310   0.004987
    23  H    0.003399   0.005171   0.000481   0.001336  -0.000089   0.000146
    24  H   -0.001717  -0.000727  -0.001162  -0.001047  -0.000091   0.000126
    25  H    0.003312  -0.002734  -0.000053   0.014818  -0.003881  -0.001448
    26  C    0.045641   0.007648  -0.014871   0.058000  -0.027802  -0.005362
    27  H   -0.007698   0.001227   0.009336   0.003620  -0.000182  -0.000439
    28  H    0.005022   0.000229  -0.000612   0.004746  -0.000447  -0.000460
    29  H    0.003598  -0.000543  -0.011275  -0.004982   0.000110   0.001690
    30  H   -0.002295   0.003809   0.014380  -0.012114   0.040855  -0.002218
    31  N   -0.009583  -0.000435   0.284304   0.110591  -0.023010  -0.001509
    32  H    0.004210  -0.002411  -0.015630   0.004152  -0.001432  -0.000107
    33  H    0.002062   0.003228  -0.012218   0.000498   0.000890   0.000273
    34  C    0.413019   0.238886   0.042205  -0.646060   0.161350   0.103271
    35  H   -0.013658  -0.019036   0.001852  -0.026183   0.000660  -0.000257
    36  O   -0.100130   0.155343  -0.003658  -0.010338  -0.003842  -0.012135
    37  O    8.004272   0.015022  -0.011193   0.296822  -0.044869  -0.030940
    38  H    0.015022   0.455659   0.002979  -0.016221   0.003714   0.000632
    39  H   -0.011193   0.002979   0.349928  -0.029418   0.023015  -0.000206
    40  Cu   0.296822  -0.016221  -0.029418  31.359158  -0.799563  -0.072475
    41  Cl  -0.044869   0.003714   0.023015  -0.799563  18.317262  -0.014991
    42  O   -0.030940   0.000632  -0.000206  -0.072475  -0.014991   7.825695
    43  O   -0.045948   0.000733   0.002579   0.045087  -0.023968   0.010657
    44  H   -0.000129   0.000065   0.000212  -0.017551   0.022965   0.000928
    45  H    0.002486   0.000111  -0.000495  -0.020333   0.007055   0.000808
    46  H   -0.000344  -0.003793   0.000337  -0.019805   0.010399   0.325776
    47  H   -0.004583   0.001277   0.000055  -0.011730   0.022203   0.319646
              43         44         45         46         47
     1  C    0.015799   0.002331  -0.002864  -0.000101   0.000173
     2  C    0.149461  -0.014349   0.013507  -0.002364   0.003323
     3  H   -0.001647   0.000703  -0.000421  -0.000178   0.000126
     4  H   -0.000553   0.000047  -0.000203   0.000056   0.000008
     5  H    0.002364  -0.000217   0.000373  -0.000014  -0.000010
     6  C   -0.017651  -0.002002   0.002996   0.000168  -0.000221
     7  H   -0.001409  -0.000076   0.000099  -0.000044  -0.000033
     8  H   -0.001103   0.000361  -0.000236   0.000179  -0.000357
     9  H    0.001885   0.000171   0.000259  -0.000012   0.000073
    10  C   -0.261078   0.033040  -0.000777   0.002937  -0.014761
    11  H   -0.031370   0.004013  -0.001337   0.000567  -0.000185
    12  C    0.156760  -0.012607  -0.017343  -0.002741   0.006001
    13  N   -0.033600   0.000966   0.007206   0.002652   0.008308
    14  H   -0.000163   0.000861  -0.000460   0.000466   0.000554
    15  H    0.017667  -0.002303   0.001550  -0.000768   0.002998
    16  H    0.000668   0.000747   0.000393   0.001626  -0.001631
    17  O   -0.004523   0.000943   0.000307  -0.002735   0.001911
    18  O   -0.000079  -0.000020   0.000106  -0.000180   0.000282
    19  H    0.001524  -0.000112   0.000175   0.000163   0.000178
    20  C   -0.016439   0.000389   0.009551  -0.021306   0.010267
    21  C    0.001689  -0.000750  -0.001560  -0.003137  -0.002432
    22  C    0.000929   0.000199   0.000167  -0.000263   0.001328
    23  H   -0.000002  -0.000003  -0.000003   0.000253   0.000178
    24  H    0.000004  -0.000009   0.000031   0.000054  -0.000097
    25  H   -0.000171   0.000091  -0.000049  -0.002636  -0.001686
    26  C   -0.003760   0.000165   0.000031   0.000413   0.001140
    27  H   -0.000178  -0.000096  -0.000218  -0.000332  -0.000099
    28  H   -0.000105   0.000045  -0.000066   0.000096  -0.000009
    29  H    0.000289   0.000914  -0.000127   0.000011   0.000001
    30  H    0.000122  -0.001052   0.000075   0.001638  -0.000647
    31  N    0.000787  -0.002989  -0.004203   0.000476  -0.000014
    32  H   -0.000307  -0.000319   0.000411   0.000017  -0.000034
    33  H    0.000014   0.000887  -0.001556  -0.000099   0.000116
    34  C    0.049949   0.007076  -0.001612   0.021358   0.010947
    35  H   -0.000051   0.000120   0.000557   0.001181  -0.000160
    36  O   -0.000609  -0.000023  -0.000239   0.007488  -0.001040
    37  O   -0.045948  -0.000129   0.002486  -0.000344  -0.004583
    38  H    0.000733   0.000065   0.000111  -0.003793   0.001277
    39  H    0.002579   0.000212  -0.000495   0.000337   0.000055
    40  Cu   0.045087  -0.017551  -0.020333  -0.019805  -0.011730
    41  Cl  -0.023968   0.022965   0.007055   0.010399   0.022203
    42  O    0.010657   0.000928   0.000808   0.325776   0.319646
    43  O    7.829792   0.312594   0.320342  -0.000260   0.001341
    44  H    0.312594   0.383938  -0.023836   0.000156  -0.000306
    45  H    0.320342  -0.023836   0.391075  -0.000137   0.000172
    46  H   -0.000260   0.000156  -0.000137   0.382014  -0.028514
    47  H    0.001341  -0.000306   0.000172  -0.028514   0.380453
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.009468  -0.004244   0.001940   0.000305  -0.000396   0.002134
     2  C   -0.004244  -0.036903  -0.002532   0.000725  -0.000067   0.000914
     3  H    0.001940  -0.002532   0.000051   0.000212  -0.000036   0.000286
     4  H    0.000305   0.000725   0.000212  -0.000105  -0.000025  -0.000072
     5  H   -0.000396  -0.000067  -0.000036  -0.000025  -0.000077  -0.000218
     6  C    0.002134   0.000914   0.000286  -0.000072  -0.000218  -0.005443
     7  H   -0.000251  -0.000531  -0.000047   0.000029   0.000015   0.000416
     8  H    0.000525   0.001197   0.000206  -0.000088  -0.000046   0.000266
     9  H    0.001483  -0.001866   0.000052   0.000073  -0.000055  -0.000347
    10  C    0.001840   0.062388   0.002197  -0.001193   0.000831   0.000563
    11  H    0.000413  -0.000173   0.000071   0.000002  -0.000012  -0.000025
    12  C   -0.015351  -0.006611  -0.002393  -0.000174   0.000126   0.002388
    13  N   -0.000510  -0.024075  -0.000701   0.000220  -0.000088  -0.000259
    14  H   -0.000501   0.001366  -0.000114   0.000001   0.000042  -0.000206
    15  H   -0.000050  -0.002966  -0.000154   0.000086   0.000013   0.000297
    16  H    0.000657   0.001162   0.000078  -0.000009  -0.000011  -0.000441
    17  O    0.001727   0.003690   0.000599  -0.000024  -0.000044   0.000130
    18  O    0.000984  -0.000031   0.000289   0.000018  -0.000028   0.000158
    19  H   -0.000024   0.000002  -0.000025   0.000008   0.000007   0.000076
    20  C   -0.000163  -0.000398  -0.000072  -0.000004   0.000002  -0.000028
    21  C    0.000024   0.000008   0.000013   0.000001  -0.000001   0.000009
    22  C   -0.000002   0.000009   0.000000   0.000000   0.000000  -0.000001
    23  H    0.000000  -0.000003   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000011   0.000001   0.000000   0.000000   0.000000
    26  C   -0.000002  -0.000053  -0.000005   0.000000   0.000000   0.000000
    27  H   -0.000001  -0.000001   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000  -0.000004   0.000000   0.000000   0.000000   0.000000
    29  H    0.000002   0.000011   0.000001   0.000000   0.000000   0.000000
    30  H   -0.000006  -0.000038  -0.000003   0.000000   0.000000  -0.000002
    31  N   -0.000012   0.000026   0.000009  -0.000001   0.000000   0.000006
    32  H   -0.000001   0.000007   0.000001   0.000000   0.000000   0.000000
    33  H    0.000013  -0.000039  -0.000001   0.000001   0.000000   0.000000
    34  C    0.000043   0.001264   0.000105  -0.000019  -0.000002  -0.000267
    35  H   -0.000001   0.000052   0.000005  -0.000001   0.000000  -0.000001
    36  O    0.000004   0.000074   0.000008   0.000000   0.000000   0.000003
    37  O   -0.000218  -0.000495  -0.000090  -0.000004   0.000007  -0.000057
    38  H    0.000019  -0.000003   0.000003   0.000001   0.000000  -0.000003
    39  H    0.000025  -0.000033   0.000001   0.000001  -0.000001  -0.000009
    40  Cu  -0.003392   0.008485  -0.000412  -0.000122   0.000129   0.000353
    41  Cl   0.002025   0.003281   0.000201   0.000028  -0.000026  -0.000536
    42  O    0.000027   0.000386   0.000016  -0.000002  -0.000001  -0.000005
    43  O    0.000055   0.000302   0.000071  -0.000004  -0.000011   0.000019
    44  H    0.000069  -0.000535  -0.000037   0.000008   0.000000  -0.000083
    45  H    0.000143   0.000140   0.000025  -0.000004   0.000002  -0.000029
    46  H    0.000034   0.000085   0.000008   0.000000   0.000000   0.000003
    47  H    0.000037  -0.000105  -0.000003   0.000003   0.000000  -0.000018
               7          8          9         10         11         12
     1  C   -0.000251   0.000525   0.001483   0.001840   0.000413  -0.015351
     2  C   -0.000531   0.001197  -0.001866   0.062388  -0.000173  -0.006611
     3  H   -0.000047   0.000206   0.000052   0.002197   0.000071  -0.002393
     4  H    0.000029  -0.000088   0.000073  -0.001193   0.000002  -0.000174
     5  H    0.000015  -0.000046  -0.000055   0.000831  -0.000012   0.000126
     6  C    0.000416   0.000266  -0.000347   0.000563  -0.000025   0.002388
     7  H   -0.000047   0.000128  -0.000079   0.000244  -0.000024   0.000092
     8  H    0.000128  -0.000851   0.000426  -0.001109  -0.000061  -0.001413
     9  H   -0.000079   0.000426   0.000336   0.001175   0.000086  -0.000722
    10  C    0.000244  -0.001109   0.001175  -0.074948   0.000990  -0.011667
    11  H   -0.000024  -0.000061   0.000086   0.000990  -0.000103  -0.001022
    12  C    0.000092  -0.001413  -0.000722  -0.011667  -0.001022   0.046428
    13  N   -0.000059   0.001245  -0.000322   0.014694  -0.000262   0.015639
    14  H   -0.000009  -0.000037  -0.000006  -0.000555   0.000026   0.001717
    15  H   -0.000092   0.000711  -0.000170   0.003408   0.000124   0.000654
    16  H   -0.000005   0.000138   0.000053   0.001796   0.000114  -0.002797
    17  O   -0.000022   0.000045   0.000083   0.006716   0.000044  -0.020849
    18  O   -0.000008   0.000042   0.000023   0.001981   0.000030  -0.007011
    19  H   -0.000003   0.000001   0.000003   0.000049  -0.000011  -0.000105
    20  C    0.000004  -0.000030  -0.000006  -0.001903  -0.000034   0.003784
    21  C   -0.000001   0.000003   0.000001   0.000745   0.000008  -0.000957
    22  C    0.000000  -0.000001   0.000000  -0.000084   0.000001   0.000073
    23  H    0.000000   0.000000   0.000000   0.000007   0.000000   0.000008
    24  H    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000001
    25  H    0.000000   0.000000   0.000000  -0.000007   0.000000  -0.000040
    26  C    0.000000   0.000001   0.000000   0.000004  -0.000006   0.000172
    27  H    0.000000   0.000000   0.000000  -0.000005   0.000000   0.000013
    28  H    0.000000   0.000000   0.000000   0.000001  -0.000001   0.000012
    29  H    0.000000   0.000000   0.000000   0.000030   0.000002  -0.000058
    30  H    0.000000  -0.000001  -0.000001  -0.000102  -0.000006   0.000218
    31  N    0.000000  -0.000001   0.000000   0.000022  -0.000008  -0.000142
    32  H    0.000000   0.000000   0.000000  -0.000011  -0.000001  -0.000012
    33  H    0.000000   0.000001   0.000000   0.000110   0.000001  -0.000050
    34  C    0.000006  -0.000032   0.000002  -0.000849   0.000199  -0.001018
    35  H    0.000000   0.000000   0.000000  -0.000112   0.000004  -0.000114
    36  O    0.000000   0.000001   0.000000   0.000064   0.000001  -0.000534
    37  O    0.000007  -0.000030  -0.000013  -0.004152  -0.000088   0.007328
    38  H    0.000000   0.000002   0.000000   0.000159   0.000005  -0.000205
    39  H    0.000000   0.000004   0.000000   0.000198   0.000011  -0.000158
    40  Cu   0.000337  -0.002235  -0.000292  -0.031913  -0.001188   0.023427
    41  Cl  -0.000089   0.001072   0.000149   0.016327   0.000672  -0.019442
    42  O   -0.000001   0.000004   0.000003   0.000120   0.000059  -0.001251
    43  O   -0.000010   0.000058   0.000031   0.000818   0.000230  -0.001485
    44  H   -0.000001   0.000063  -0.000020   0.000353   0.000012   0.000426
    45  H    0.000000   0.000001   0.000010   0.000040   0.000009  -0.000275
    46  H    0.000000   0.000008   0.000001   0.000291   0.000002  -0.000559
    47  H   -0.000003   0.000022   0.000000   0.000422   0.000005  -0.000062
              13         14         15         16         17         18
     1  C   -0.000510  -0.000501  -0.000050   0.000657   0.001727   0.000984
     2  C   -0.024075   0.001366  -0.002966   0.001162   0.003690  -0.000031
     3  H   -0.000701  -0.000114  -0.000154   0.000078   0.000599   0.000289
     4  H    0.000220   0.000001   0.000086  -0.000009  -0.000024   0.000018
     5  H   -0.000088   0.000042   0.000013  -0.000011  -0.000044  -0.000028
     6  C   -0.000259  -0.000206   0.000297  -0.000441   0.000130   0.000158
     7  H   -0.000059  -0.000009  -0.000092  -0.000005  -0.000022  -0.000008
     8  H    0.001245  -0.000037   0.000711   0.000138   0.000045   0.000042
     9  H   -0.000322  -0.000006  -0.000170   0.000053   0.000083   0.000023
    10  C    0.014694  -0.000555   0.003408   0.001796   0.006716   0.001981
    11  H   -0.000262   0.000026   0.000124   0.000114   0.000044   0.000030
    12  C    0.015639   0.001717   0.000654  -0.002797  -0.020849  -0.007011
    13  N    0.113253  -0.000746  -0.003737  -0.001348  -0.011671  -0.000931
    14  H   -0.000746   0.001776   0.000058  -0.000114  -0.000048  -0.000247
    15  H   -0.003737   0.000058  -0.004273   0.000157   0.000370  -0.000027
    16  H   -0.001348  -0.000114   0.000157  -0.002216   0.000595   0.000129
    17  O   -0.011671  -0.000048   0.000370   0.000595   0.066342   0.001441
    18  O   -0.000931  -0.000247  -0.000027   0.000129   0.001441   0.003039
    19  H    0.000016  -0.000034  -0.000001   0.000009   0.000158   0.000142
    20  C    0.001159  -0.000002   0.000239  -0.000280  -0.001841  -0.000131
    21  C   -0.000180   0.000009  -0.000038   0.000078  -0.000071   0.000014
    22  C    0.000056   0.000000   0.000010  -0.000007  -0.000078  -0.000002
    23  H   -0.000005   0.000000  -0.000001   0.000000   0.000003   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000022   0.000000   0.000003   0.000003  -0.000027   0.000001
    26  C   -0.000107  -0.000001  -0.000024  -0.000020   0.000151  -0.000001
    27  H    0.000004   0.000000   0.000001  -0.000001  -0.000015   0.000000
    28  H   -0.000006   0.000000   0.000000  -0.000002  -0.000001   0.000000
    29  H   -0.000005   0.000000   0.000000   0.000007   0.000011   0.000001
    30  H   -0.000014  -0.000004   0.000008  -0.000032   0.000002  -0.000003
    31  N    0.000033   0.000002   0.000001   0.000006  -0.000247   0.000000
    32  H    0.000007   0.000000   0.000002   0.000000  -0.000006   0.000000
    33  H   -0.000047   0.000000  -0.000008   0.000003   0.000063   0.000003
    34  C    0.001907   0.000123   0.000138   0.000025   0.000170  -0.000122
    35  H    0.000042  -0.000002   0.000006   0.000002   0.000034   0.000007
    36  O    0.000017  -0.000005   0.000001   0.000017   0.000081   0.000013
    37  O    0.002105  -0.000055   0.000077  -0.000370  -0.004837  -0.000129
    38  H   -0.000073   0.000002  -0.000012   0.000014   0.000160   0.000022
    39  H   -0.000112   0.000002  -0.000017   0.000012   0.000118   0.000004
    40  Cu  -0.000467  -0.000874   0.004194  -0.004818  -0.020484   0.000300
    41  Cl  -0.024615   0.000046  -0.002207   0.003630   0.008056   0.000265
    42  O    0.000786   0.000002  -0.000005   0.000205   0.000161   0.000003
    43  O    0.000076   0.000026  -0.000169   0.000076   0.000365   0.000000
    44  H   -0.000486  -0.000010  -0.000122   0.000012   0.000195   0.000002
    45  H   -0.000121   0.000003  -0.000009   0.000002   0.000200   0.000018
    46  H   -0.000386  -0.000025  -0.000032   0.000069   0.000544   0.000059
    47  H   -0.000577   0.000001  -0.000083   0.000045   0.000238   0.000009
              19         20         21         22         23         24
     1  C   -0.000024  -0.000163   0.000024  -0.000002   0.000000   0.000000
     2  C    0.000002  -0.000398   0.000008   0.000009  -0.000003   0.000000
     3  H   -0.000025  -0.000072   0.000013   0.000000   0.000000   0.000000
     4  H    0.000008  -0.000004   0.000001   0.000000   0.000000   0.000000
     5  H    0.000007   0.000002  -0.000001   0.000000   0.000000   0.000000
     6  C    0.000076  -0.000028   0.000009  -0.000001   0.000000   0.000000
     7  H   -0.000003   0.000004  -0.000001   0.000000   0.000000   0.000000
     8  H    0.000001  -0.000030   0.000003  -0.000001   0.000000   0.000000
     9  H    0.000003  -0.000006   0.000001   0.000000   0.000000   0.000000
    10  C    0.000049  -0.001903   0.000745  -0.000084   0.000007  -0.000001
    11  H   -0.000011  -0.000034   0.000008   0.000001   0.000000   0.000000
    12  C   -0.000105   0.003784  -0.000957   0.000073   0.000008   0.000001
    13  N    0.000016   0.001159  -0.000180   0.000056  -0.000005   0.000000
    14  H   -0.000034  -0.000002   0.000009   0.000000   0.000000   0.000000
    15  H   -0.000001   0.000239  -0.000038   0.000010  -0.000001   0.000000
    16  H    0.000009  -0.000280   0.000078  -0.000007   0.000000   0.000000
    17  O    0.000158  -0.001841  -0.000071  -0.000078   0.000003   0.000000
    18  O    0.000142  -0.000131   0.000014  -0.000002   0.000000   0.000000
    19  H   -0.000214   0.000015  -0.000002   0.000002  -0.000001   0.000000
    20  C    0.000015   0.067467  -0.013161  -0.001463   0.000700  -0.000068
    21  C   -0.000002  -0.013161  -0.012030   0.003065  -0.000410  -0.000005
    22  C    0.000002  -0.001463   0.003065  -0.001531   0.000200   0.000066
    23  H   -0.000001   0.000700  -0.000410   0.000200  -0.000060  -0.000007
    24  H    0.000000  -0.000068  -0.000005   0.000066  -0.000007  -0.000024
    25  H    0.000000   0.000217  -0.000331  -0.000125   0.000010   0.000026
    26  C   -0.000002  -0.001007   0.005066   0.000770  -0.000198  -0.000010
    27  H    0.000000   0.004027  -0.002515   0.000092   0.000024  -0.000001
    28  H    0.000000   0.001674  -0.000691   0.000123  -0.000009  -0.000001
    29  H    0.000000  -0.002546   0.000653  -0.000063  -0.000011   0.000003
    30  H   -0.000001   0.002933  -0.000378   0.000149   0.000018  -0.000028
    31  N    0.000005   0.002658  -0.003895   0.000067  -0.000043   0.000001
    32  H    0.000000  -0.000308  -0.000152  -0.000048   0.000010  -0.000001
    33  H    0.000000  -0.000445   0.000167   0.000072  -0.000013   0.000001
    34  C    0.000098  -0.058186   0.025948  -0.001609  -0.000098   0.000034
    35  H    0.000001  -0.008291   0.004393  -0.000666   0.000010  -0.000002
    36  O   -0.000002  -0.005032  -0.000111  -0.000256  -0.000006  -0.000002
    37  O   -0.000014   0.015015  -0.003192   0.000697  -0.000012   0.000006
    38  H    0.000007  -0.001745   0.000868   0.000077  -0.000040   0.000006
    39  H    0.000001  -0.004363   0.002093   0.000021  -0.000006  -0.000002
    40  Cu  -0.000206   0.018752  -0.009817   0.000639  -0.000050   0.000006
    41  Cl  -0.000007  -0.013058   0.003924  -0.000198  -0.000025  -0.000006
    42  O   -0.000009  -0.000872   0.000330  -0.000077   0.000007   0.000000
    43  O   -0.000003  -0.000956   0.000240  -0.000012   0.000000   0.000000
    44  H    0.000001   0.000035   0.000079   0.000006  -0.000001   0.000000
    45  H    0.000002  -0.000333   0.000092  -0.000009   0.000001   0.000000
    46  H    0.000002  -0.000726   0.000246  -0.000045  -0.000003   0.000000
    47  H   -0.000002  -0.000174   0.000172   0.000030  -0.000005   0.000000
              25         26         27         28         29         30
     1  C    0.000000  -0.000002  -0.000001   0.000000   0.000002  -0.000006
     2  C    0.000011  -0.000053  -0.000001  -0.000004   0.000011  -0.000038
     3  H    0.000001  -0.000005   0.000000   0.000000   0.000001  -0.000003
     4  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     5  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000002
     7  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     8  H    0.000000   0.000001   0.000000   0.000000   0.000000  -0.000001
     9  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    10  C   -0.000007   0.000004  -0.000005   0.000001   0.000030  -0.000102
    11  H    0.000000  -0.000006   0.000000  -0.000001   0.000002  -0.000006
    12  C   -0.000040   0.000172   0.000013   0.000012  -0.000058   0.000218
    13  N    0.000022  -0.000107   0.000004  -0.000006  -0.000005  -0.000014
    14  H    0.000000  -0.000001   0.000000   0.000000   0.000000  -0.000004
    15  H    0.000003  -0.000024   0.000001   0.000000   0.000000   0.000008
    16  H    0.000003  -0.000020  -0.000001  -0.000002   0.000007  -0.000032
    17  O   -0.000027   0.000151  -0.000015  -0.000001   0.000011   0.000002
    18  O    0.000001  -0.000001   0.000000   0.000000   0.000001  -0.000003
    19  H    0.000000  -0.000002   0.000000   0.000000   0.000000  -0.000001
    20  C    0.000217  -0.001007   0.004027   0.001674  -0.002546   0.002933
    21  C   -0.000331   0.005066  -0.002515  -0.000691   0.000653  -0.000378
    22  C   -0.000125   0.000770   0.000092   0.000123  -0.000063   0.000149
    23  H    0.000010  -0.000198   0.000024  -0.000009  -0.000011   0.000018
    24  H    0.000026  -0.000010  -0.000001  -0.000001   0.000003  -0.000028
    25  H   -0.000084   0.000381  -0.000057   0.000006   0.000005   0.000012
    26  C    0.000381  -0.003022   0.000131  -0.000303   0.000422  -0.001104
    27  H   -0.000057   0.000131   0.000268   0.000077  -0.000138   0.000174
    28  H    0.000006  -0.000303   0.000077   0.000018  -0.000092   0.000093
    29  H    0.000005   0.000422  -0.000138  -0.000092   0.000178  -0.000235
    30  H    0.000012  -0.001104   0.000174   0.000093  -0.000235   0.000493
    31  N   -0.000072   0.001030  -0.000507  -0.000095   0.000044   0.000112
    32  H   -0.000005   0.000218   0.000001   0.000016  -0.000019   0.000023
    33  H    0.000011  -0.000179  -0.000017  -0.000016   0.000029  -0.000044
    34  C   -0.000002  -0.001945  -0.001198  -0.000676   0.001750  -0.002457
    35  H    0.000066   0.000061  -0.000050   0.000002   0.000057  -0.000117
    36  O   -0.000044   0.000499  -0.000097  -0.000020   0.000027  -0.000018
    37  O   -0.000024  -0.000410   0.000074   0.000047  -0.000208   0.000496
    38  H    0.000037  -0.000228  -0.000028  -0.000040   0.000046  -0.000152
    39  H    0.000024  -0.000448  -0.000033  -0.000049   0.000165  -0.000225
    40  Cu  -0.000221   0.001193  -0.000023   0.000164  -0.000768   0.002233
    41  Cl   0.000147  -0.001013  -0.000071  -0.000169   0.000522  -0.001510
    42  O   -0.000018   0.000042   0.000001   0.000002   0.000000   0.000000
    43  O    0.000003  -0.000028   0.000000  -0.000002   0.000014  -0.000033
    44  H    0.000003  -0.000058   0.000003  -0.000003   0.000008  -0.000019
    45  H    0.000000   0.000005  -0.000001   0.000001   0.000007  -0.000008
    46  H    0.000020  -0.000007  -0.000006  -0.000007   0.000013  -0.000060
    47  H    0.000037  -0.000089   0.000003  -0.000007   0.000013  -0.000103
              31         32         33         34         35         36
     1  C   -0.000012  -0.000001   0.000013   0.000043  -0.000001   0.000004
     2  C    0.000026   0.000007  -0.000039   0.001264   0.000052   0.000074
     3  H    0.000009   0.000001  -0.000001   0.000105   0.000005   0.000008
     4  H   -0.000001   0.000000   0.000001  -0.000019  -0.000001   0.000000
     5  H    0.000000   0.000000   0.000000  -0.000002   0.000000   0.000000
     6  C    0.000006   0.000000   0.000000  -0.000267  -0.000001   0.000003
     7  H    0.000000   0.000000   0.000000   0.000006   0.000000   0.000000
     8  H   -0.000001   0.000000   0.000001  -0.000032   0.000000   0.000001
     9  H    0.000000   0.000000   0.000000   0.000002   0.000000   0.000000
    10  C    0.000022  -0.000011   0.000110  -0.000849  -0.000112   0.000064
    11  H   -0.000008  -0.000001   0.000001   0.000199   0.000004   0.000001
    12  C   -0.000142  -0.000012  -0.000050  -0.001018  -0.000114  -0.000534
    13  N    0.000033   0.000007  -0.000047   0.001907   0.000042   0.000017
    14  H    0.000002   0.000000   0.000000   0.000123  -0.000002  -0.000005
    15  H    0.000001   0.000002  -0.000008   0.000138   0.000006   0.000001
    16  H    0.000006   0.000000   0.000003   0.000025   0.000002   0.000017
    17  O   -0.000247  -0.000006   0.000063   0.000170   0.000034   0.000081
    18  O    0.000000   0.000000   0.000003  -0.000122   0.000007   0.000013
    19  H    0.000005   0.000000   0.000000   0.000098   0.000001  -0.000002
    20  C    0.002658  -0.000308  -0.000445  -0.058186  -0.008291  -0.005032
    21  C   -0.003895  -0.000152   0.000167   0.025948   0.004393  -0.000111
    22  C    0.000067  -0.000048   0.000072  -0.001609  -0.000666  -0.000256
    23  H   -0.000043   0.000010  -0.000013  -0.000098   0.000010  -0.000006
    24  H    0.000001  -0.000001   0.000001   0.000034  -0.000002  -0.000002
    25  H   -0.000072  -0.000005   0.000011  -0.000002   0.000066  -0.000044
    26  C    0.001030   0.000218  -0.000179  -0.001945   0.000061   0.000499
    27  H   -0.000507   0.000001  -0.000017  -0.001198  -0.000050  -0.000097
    28  H   -0.000095   0.000016  -0.000016  -0.000676   0.000002  -0.000020
    29  H    0.000044  -0.000019   0.000029   0.001750   0.000057   0.000027
    30  H    0.000112   0.000023  -0.000044  -0.002457  -0.000117  -0.000018
    31  N   -0.003887   0.000113   0.000163   0.004580   0.001100  -0.000005
    32  H    0.000113  -0.000087   0.000045   0.000053  -0.000001   0.000029
    33  H    0.000163   0.000045  -0.000130   0.000637   0.000080   0.000002
    34  C    0.004580   0.000053   0.000637   0.023483   0.002113   0.004258
    35  H    0.001100  -0.000001   0.000080   0.002113   0.000145   0.000364
    36  O   -0.000005   0.000029   0.000002   0.004258   0.000364   0.000585
    37  O   -0.000214   0.000030  -0.000192  -0.012457  -0.000167  -0.002000
    38  H    0.000111  -0.000001  -0.000010   0.001326   0.000157  -0.000014
    39  H    0.000899  -0.000026  -0.000022   0.001760   0.000048   0.000066
    40  Cu  -0.002200   0.000109  -0.000322  -0.001144   0.000868  -0.000027
    41  Cl   0.000452  -0.000003   0.000095   0.012619   0.000148   0.000718
    42  O    0.000032  -0.000002   0.000009  -0.000164  -0.000049  -0.000050
    43  O    0.000039  -0.000008   0.000040   0.000117  -0.000032   0.000006
    44  H    0.000111   0.000009  -0.000022   0.000009   0.000001   0.000009
    45  H    0.000020  -0.000003   0.000016   0.000112  -0.000008   0.000004
    46  H    0.000028   0.000002   0.000002   0.000264   0.000018   0.000205
    47  H    0.000020   0.000000  -0.000001   0.000259   0.000001   0.000042
              37         38         39         40         41         42
     1  C   -0.000218   0.000019   0.000025  -0.003392   0.002025   0.000027
     2  C   -0.000495  -0.000003  -0.000033   0.008485   0.003281   0.000386
     3  H   -0.000090   0.000003   0.000001  -0.000412   0.000201   0.000016
     4  H   -0.000004   0.000001   0.000001  -0.000122   0.000028  -0.000002
     5  H    0.000007   0.000000  -0.000001   0.000129  -0.000026  -0.000001
     6  C   -0.000057  -0.000003  -0.000009   0.000353  -0.000536  -0.000005
     7  H    0.000007   0.000000   0.000000   0.000337  -0.000089  -0.000001
     8  H   -0.000030   0.000002   0.000004  -0.002235   0.001072   0.000004
     9  H   -0.000013   0.000000   0.000000  -0.000292   0.000149   0.000003
    10  C   -0.004152   0.000159   0.000198  -0.031913   0.016327   0.000120
    11  H   -0.000088   0.000005   0.000011  -0.001188   0.000672   0.000059
    12  C    0.007328  -0.000205  -0.000158   0.023427  -0.019442  -0.001251
    13  N    0.002105  -0.000073  -0.000112  -0.000467  -0.024615   0.000786
    14  H   -0.000055   0.000002   0.000002  -0.000874   0.000046   0.000002
    15  H    0.000077  -0.000012  -0.000017   0.004194  -0.002207  -0.000005
    16  H   -0.000370   0.000014   0.000012  -0.004818   0.003630   0.000205
    17  O   -0.004837   0.000160   0.000118  -0.020484   0.008056   0.000161
    18  O   -0.000129   0.000022   0.000004   0.000300   0.000265   0.000003
    19  H   -0.000014   0.000007   0.000001  -0.000206  -0.000007  -0.000009
    20  C    0.015015  -0.001745  -0.004363   0.018752  -0.013058  -0.000872
    21  C   -0.003192   0.000868   0.002093  -0.009817   0.003924   0.000330
    22  C    0.000697   0.000077   0.000021   0.000639  -0.000198  -0.000077
    23  H   -0.000012  -0.000040  -0.000006  -0.000050  -0.000025   0.000007
    24  H    0.000006   0.000006  -0.000002   0.000006  -0.000006   0.000000
    25  H   -0.000024   0.000037   0.000024  -0.000221   0.000147  -0.000018
    26  C   -0.000410  -0.000228  -0.000448   0.001193  -0.001013   0.000042
    27  H    0.000074  -0.000028  -0.000033  -0.000023  -0.000071   0.000001
    28  H    0.000047  -0.000040  -0.000049   0.000164  -0.000169   0.000002
    29  H   -0.000208   0.000046   0.000165  -0.000768   0.000522   0.000000
    30  H    0.000496  -0.000152  -0.000225   0.002233  -0.001510   0.000000
    31  N   -0.000214   0.000111   0.000899  -0.002200   0.000452   0.000032
    32  H    0.000030  -0.000001  -0.000026   0.000109  -0.000003  -0.000002
    33  H   -0.000192  -0.000010  -0.000022  -0.000322   0.000095   0.000009
    34  C   -0.012457   0.001326   0.001760  -0.001144   0.012619  -0.000164
    35  H   -0.000167   0.000157   0.000048   0.000868   0.000148  -0.000049
    36  O   -0.002000  -0.000014   0.000066  -0.000027   0.000718  -0.000050
    37  O    0.053776  -0.000368  -0.000494  -0.011051  -0.018598  -0.000016
    38  H   -0.000368  -0.000312   0.000014  -0.000492   0.000332   0.000070
    39  H   -0.000494   0.000014   0.000078  -0.000410   0.000777   0.000032
    40  Cu  -0.011051  -0.000492  -0.000410   0.916082  -0.084185   0.002766
    41  Cl  -0.018598   0.000332   0.000777  -0.084185   0.174017   0.002695
    42  O   -0.000016   0.000070   0.000032   0.002766   0.002695  -0.005438
    43  O   -0.000211   0.000009   0.000137   0.002551   0.003284  -0.000237
    44  H   -0.000114  -0.000005  -0.000076   0.000719  -0.000909   0.000010
    45  H   -0.000219   0.000006   0.000012  -0.000692   0.000387  -0.000007
    46  H   -0.000578   0.000012   0.000004  -0.000866   0.000789   0.000635
    47  H   -0.000184  -0.000003  -0.000001  -0.000264  -0.000107   0.000531
              43         44         45         46         47
     1  C    0.000055   0.000069   0.000143   0.000034   0.000037
     2  C    0.000302  -0.000535   0.000140   0.000085  -0.000105
     3  H    0.000071  -0.000037   0.000025   0.000008  -0.000003
     4  H   -0.000004   0.000008  -0.000004   0.000000   0.000003
     5  H   -0.000011   0.000000   0.000002   0.000000   0.000000
     6  C    0.000019  -0.000083  -0.000029   0.000003  -0.000018
     7  H   -0.000010  -0.000001   0.000000   0.000000  -0.000003
     8  H    0.000058   0.000063   0.000001   0.000008   0.000022
     9  H    0.000031  -0.000020   0.000010   0.000001   0.000000
    10  C    0.000818   0.000353   0.000040   0.000291   0.000422
    11  H    0.000230   0.000012   0.000009   0.000002   0.000005
    12  C   -0.001485   0.000426  -0.000275  -0.000559  -0.000062
    13  N    0.000076  -0.000486  -0.000121  -0.000386  -0.000577
    14  H    0.000026  -0.000010   0.000003  -0.000025   0.000001
    15  H   -0.000169  -0.000122  -0.000009  -0.000032  -0.000083
    16  H    0.000076   0.000012   0.000002   0.000069   0.000045
    17  O    0.000365   0.000195   0.000200   0.000544   0.000238
    18  O    0.000000   0.000002   0.000018   0.000059   0.000009
    19  H   -0.000003   0.000001   0.000002   0.000002  -0.000002
    20  C   -0.000956   0.000035  -0.000333  -0.000726  -0.000174
    21  C    0.000240   0.000079   0.000092   0.000246   0.000172
    22  C   -0.000012   0.000006  -0.000009  -0.000045   0.000030
    23  H    0.000000  -0.000001   0.000001  -0.000003  -0.000005
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000003   0.000003   0.000000   0.000020   0.000037
    26  C   -0.000028  -0.000058   0.000005  -0.000007  -0.000089
    27  H    0.000000   0.000003  -0.000001  -0.000006   0.000003
    28  H   -0.000002  -0.000003   0.000001  -0.000007  -0.000007
    29  H    0.000014   0.000008   0.000007   0.000013   0.000013
    30  H   -0.000033  -0.000019  -0.000008  -0.000060  -0.000103
    31  N    0.000039   0.000111   0.000020   0.000028   0.000020
    32  H   -0.000008   0.000009  -0.000003   0.000002   0.000000
    33  H    0.000040  -0.000022   0.000016   0.000002  -0.000001
    34  C    0.000117   0.000009   0.000112   0.000264   0.000259
    35  H   -0.000032   0.000001  -0.000008   0.000018   0.000001
    36  O    0.000006   0.000009   0.000004   0.000205   0.000042
    37  O   -0.000211  -0.000114  -0.000219  -0.000578  -0.000184
    38  H    0.000009  -0.000005   0.000006   0.000012  -0.000003
    39  H    0.000137  -0.000076   0.000012   0.000004  -0.000001
    40  Cu   0.002551   0.000719  -0.000692  -0.000866  -0.000264
    41  Cl   0.003284  -0.000909   0.000387   0.000789  -0.000107
    42  O   -0.000237   0.000010  -0.000007   0.000635   0.000531
    43  O   -0.005263   0.000385   0.000624   0.000013   0.000006
    44  H    0.000385  -0.000406  -0.000154  -0.000004  -0.000009
    45  H    0.000624  -0.000154  -0.000317   0.000005   0.000004
    46  H    0.000013  -0.000004   0.000005  -0.000238  -0.000153
    47  H    0.000006  -0.000009   0.000004  -0.000153  -0.000385
 Mulliken charges and spin densities:
               1          2
     1  C   -0.782202  -0.001131
     2  C    0.329531   0.003880
     3  H    0.187942  -0.000174
     4  H    0.183760  -0.000130
     5  H    0.168417   0.000028
     6  C   -0.562587  -0.000029
     7  H    0.165619  -0.000006
     8  H    0.147606   0.000234
     9  H    0.167674   0.000091
    10  C   -0.800703  -0.010027
    11  H    0.272598   0.000096
    12  C    0.260242   0.006030
    13  N    0.245038   0.079372
    14  H    0.349446   0.001610
    15  H    0.201679  -0.003641
    16  H    0.327939  -0.003374
    17  O   -0.213679   0.032229
    18  O   -0.135579   0.000327
    19  H    0.362995  -0.000057
    20  C   -0.688856   0.001056
    21  C    0.345345   0.000310
    22  C   -0.754462  -0.000055
    23  H    0.168728  -0.000010
    24  H    0.190759  -0.000007
    25  H    0.188674  -0.000012
    26  C   -0.640077  -0.000123
    27  H    0.264270   0.000125
    28  H    0.204399   0.000042
    29  H    0.150004  -0.000119
    30  H    0.177258   0.000263
    31  N   -0.172523   0.000360
    32  H    0.379262  -0.000018
    33  H    0.381025   0.000004
    34  C   -0.024238   0.001157
    35  H    0.394119   0.000169
    36  O   -0.126256  -0.001126
    37  O    0.098055   0.018402
    38  H    0.336072  -0.000271
    39  H    0.376127   0.000019
    40  Cu   0.280578   0.804375
    41  Cl  -0.700990   0.069887
    42  O   -0.471771   0.000728
    43  O   -0.478063   0.001130
    44  H    0.303825  -0.000544
    45  H    0.318230  -0.000299
    46  H    0.329281  -0.000331
    47  H    0.295490  -0.000439
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.242083  -0.001407
     2  C    0.602129   0.003976
     6  C   -0.081688   0.000290
    10  C   -0.451258  -0.008417
    12  C    0.260242   0.006030
    13  N    0.774656   0.072357
    17  O   -0.213679   0.032229
    18  O    0.227415   0.000270
    20  C   -0.294738   0.001224
    21  C    0.609615   0.000435
    22  C   -0.206301  -0.000084
    26  C   -0.108416   0.000063
    31  N    0.963890   0.000366
    34  C   -0.024238   0.001157
    36  O    0.209816  -0.001397
    37  O    0.098055   0.018402
    40  Cu   0.280578   0.804375
    41  Cl  -0.700990   0.069887
    42  O    0.153000  -0.000042
    43  O    0.143992   0.000287
 APT charges:
               1
     1  C    0.059117
     2  C    0.183405
     3  H   -0.016764
     4  H   -0.011674
     5  H   -0.011163
     6  C    0.054292
     7  H   -0.014786
     8  H   -0.026606
     9  H   -0.016098
    10  C    0.200387
    11  H   -0.016033
    12  C    1.618708
    13  N   -0.691762
    14  H    0.000238
    15  H    0.261411
    16  H    0.249375
    17  O   -1.187824
    18  O   -0.957992
    19  H    0.431983
    20  C    0.186892
    21  C    0.195109
    22  C    0.025540
    23  H   -0.008841
    24  H    0.015653
    25  H   -0.002432
    26  C    0.008022
    27  H   -0.038346
    28  H    0.016271
    29  H   -0.017006
    30  H    0.000006
    31  N   -0.405552
    32  H    0.324224
    33  H    0.316429
    34  C    1.595535
    35  H    0.043486
    36  O   -0.936631
    37  O   -1.229033
    38  H    0.469606
    39  H    0.345885
    40  Cu   2.010078
    41  Cl  -0.921595
    42  O   -0.807081
    43  O   -0.809039
    44  H    0.378297
    45  H    0.365734
    46  H    0.395486
    47  H    0.375092
 Sum of APT charges =   2.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.019515
     2  C    0.167372
     6  C   -0.003198
    10  C    0.200625
    12  C    1.618708
    13  N   -0.180976
    17  O   -1.187824
    18  O   -0.526010
    20  C    0.230378
    21  C    0.156762
    22  C    0.029920
    26  C    0.007293
    31  N    0.580985
    34  C    1.595535
    36  O   -0.467025
    37  O   -1.229033
    40  Cu   2.010078
    41  Cl  -0.921595
    42  O   -0.036503
    43  O   -0.065008
 Electronic spatial extent (au):  <R**2>=           8371.8282
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             13.8904    Y=            -13.1481    Z=              7.9650  Tot=             20.7185
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -14.0277   YY=           -124.0609   ZZ=            -81.8009
   XY=            -23.1880   XZ=             27.2976   YZ=             -1.7317
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             59.2688   YY=            -50.7644   ZZ=             -8.5044
   XY=            -23.1880   XZ=             27.2976   YZ=             -1.7317
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            257.8325  YYY=           -129.8473  ZZZ=             67.9270  XYY=             15.4075
  XXY=            -62.8921  XXZ=             85.2274  XZZ=             89.7469  YZZ=             -8.6833
  YYZ=              2.8483  XYZ=             -9.5028
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -5946.1291 YYYY=          -1654.5053 ZZZZ=           -680.2324 XXXY=           -298.0661
 XXXZ=            372.8895 YYYX=            -70.6232 YYYZ=             58.8060 ZZZX=            228.3774
 ZZZY=            -38.9015 XXYY=          -1428.4144 XXZZ=          -1117.7874 YYZZ=           -391.7808
 XXYZ=            -48.9991 YYXZ=             23.2780 ZZXY=            -80.3855
 N-N= 2.623735558145D+03 E-N=-1.246029399747D+04  KE= 3.053478886037D+03
  Exact polarizability: 242.666   1.797 237.041  -4.010   5.205 209.061
 Approx polarizability: 206.506  -0.019 209.475   0.057   5.926 190.978
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00010       0.10756       0.03838       0.03588
     2  C(13)             -0.00012      -0.13472      -0.04807      -0.04494
     3  H(1)               0.00000      -0.00786      -0.00280      -0.00262
     4  H(1)               0.00001       0.03753       0.01339       0.01252
     5  H(1)               0.00002       0.09154       0.03266       0.03053
     6  C(13)              0.00016       0.18231       0.06505       0.06081
     7  H(1)              -0.00001      -0.02464      -0.00879      -0.00822
     8  H(1)               0.00003       0.15005       0.05354       0.05005
     9  H(1)               0.00003       0.12895       0.04601       0.04301
    10  C(13)             -0.00242      -2.71881      -0.97014      -0.90690
    11  H(1)              -0.00002      -0.08212      -0.02930      -0.02739
    12  C(13)             -0.00251      -2.81976      -1.00616      -0.94057
    13  N(14)              0.07813      25.24313       9.00738       8.42020
    14  H(1)               0.00084       3.77117       1.34565       1.25793
    15  H(1)              -0.00153      -6.84697      -2.44317      -2.28390
    16  H(1)              -0.00148      -6.60817      -2.35796      -2.20425
    17  O(17)              0.05407     -32.77836     -11.69614     -10.93369
    18  O(17)              0.00007      -0.04284      -0.01529      -0.01429
    19  H(1)               0.00000      -0.01214      -0.00433      -0.00405
    20  C(13)              0.00122       1.37528       0.49073       0.45874
    21  C(13)             -0.00007      -0.08280      -0.02955      -0.02762
    22  C(13)              0.00000       0.00420       0.00150       0.00140
    23  H(1)               0.00000      -0.00290      -0.00103      -0.00097
    24  H(1)               0.00000      -0.01931      -0.00689      -0.00644
    25  H(1)               0.00000      -0.00779      -0.00278      -0.00260
    26  C(13)             -0.00001      -0.00967      -0.00345      -0.00323
    27  H(1)               0.00005       0.23544       0.08401       0.07853
    28  H(1)               0.00000       0.00282       0.00101       0.00094
    29  H(1)               0.00000      -0.00241      -0.00086      -0.00080
    30  H(1)               0.00000       0.00958       0.00342       0.00319
    31  N(14)              0.00008       0.02591       0.00924       0.00864
    32  H(1)              -0.00001      -0.02877      -0.01027      -0.00960
    33  H(1)               0.00000       0.00727       0.00259       0.00242
    34  C(13)              0.00093       1.04568       0.37312       0.34880
    35  H(1)               0.00002       0.09774       0.03488       0.03260
    36  O(17)             -0.00043       0.26133       0.09325       0.08717
    37  O(17)              0.05898     -35.75417     -12.75798     -11.92631
    38  H(1)              -0.00003      -0.14510      -0.05178      -0.04840
    39  H(1)               0.00001       0.02354       0.00840       0.00785
    40  Cu(63)            -0.28556    -338.70520    -120.85843    -112.97989
    41  Cl(35)             0.04309      18.89370       6.74174       6.30226
    42  O(17)             -0.00452       2.73807       0.97701       0.91332
    43  O(17)             -0.00470       2.84653       1.01571       0.94950
    44  H(1)              -0.00002      -0.10944      -0.03905      -0.03651
    45  H(1)              -0.00007      -0.30635      -0.10931      -0.10219
    46  H(1)              -0.00005      -0.20335      -0.07256      -0.06783
    47  H(1)              -0.00001      -0.06520      -0.02327      -0.02175
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.001429     -0.000686     -0.000742
     2   Atom        0.004208     -0.002346     -0.001862
     3   Atom        0.000804     -0.000099     -0.000706
     4   Atom        0.001204     -0.000333     -0.000871
     5   Atom        0.000946     -0.000575     -0.000371
     6   Atom        0.002996     -0.001576     -0.001420
     7   Atom        0.002067     -0.001026     -0.001041
     8   Atom        0.002920     -0.001220     -0.001701
     9   Atom        0.001512     -0.000891     -0.000621
    10   Atom        0.006515      0.001707     -0.008222
    11   Atom        0.003790     -0.003460     -0.000330
    12   Atom        0.007029      0.006152     -0.013181
    13   Atom        0.141617     -0.087152     -0.054466
    14   Atom        0.003480     -0.001420     -0.002060
    15   Atom        0.010606      0.000644     -0.011250
    16   Atom        0.002116     -0.013035      0.010920
    17   Atom       -0.072761      0.153375     -0.080614
    18   Atom        0.006627      0.002220     -0.008847
    19   Atom       -0.001181      0.003572     -0.002391
    20   Atom        0.004108     -0.002363     -0.001746
    21   Atom        0.001912     -0.000882     -0.001030
    22   Atom        0.001198     -0.000547     -0.000650
    23   Atom        0.000799     -0.000274     -0.000525
    24   Atom        0.000848     -0.000422     -0.000426
    25   Atom        0.001348     -0.000722     -0.000625
    26   Atom        0.002248     -0.001039     -0.001210
    27   Atom        0.001119     -0.000557     -0.000562
    28   Atom        0.001313     -0.000605     -0.000708
    29   Atom        0.001976     -0.000970     -0.001006
    30   Atom        0.003383     -0.001544     -0.001839
    31   Atom        0.001327     -0.001299     -0.000028
    32   Atom        0.000803     -0.000765     -0.000039
    33   Atom        0.000324     -0.000772      0.000448
    34   Atom        0.007531     -0.001708     -0.005822
    35   Atom        0.001021      0.000066     -0.001086
    36   Atom        0.002530     -0.000382     -0.002148
    37   Atom        0.064272     -0.039793     -0.024479
    38   Atom        0.000978      0.000359     -0.001337
    39   Atom        0.001676     -0.002184      0.000508
    40   Atom        1.671690      1.970496     -3.642186
    41   Atom       -0.147567      0.357893     -0.210326
    42   Atom       -0.006452     -0.006776      0.013227
    43   Atom       -0.007250     -0.008145      0.015395
    44   Atom       -0.005242     -0.003941      0.009183
    45   Atom       -0.004703     -0.004460      0.009163
    46   Atom       -0.002740     -0.002985      0.005726
    47   Atom       -0.003439     -0.005103      0.008542
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.001286     -0.001068     -0.000573
     2   Atom        0.001513     -0.002153     -0.000787
     3   Atom        0.001583     -0.001149     -0.000898
     4   Atom        0.001107     -0.000347     -0.000191
     5   Atom        0.000616     -0.000872     -0.000317
     6   Atom       -0.000113     -0.000927      0.000010
     7   Atom        0.000046     -0.000025      0.000010
     8   Atom       -0.001538     -0.000618      0.000208
     9   Atom       -0.000252     -0.000813      0.000105
    10   Atom        0.006679      0.001687      0.000390
    11   Atom        0.000786     -0.004621     -0.000634
    12   Atom        0.005105      0.005716     -0.000572
    13   Atom       -0.031204      0.092390     -0.011698
    14   Atom        0.002690      0.002740      0.000711
    15   Atom       -0.013856      0.000992      0.004145
    16   Atom       -0.003298      0.011932     -0.005889
    17   Atom        0.074093     -0.003237      0.000503
    18   Atom        0.008560      0.006864      0.003475
    19   Atom        0.001958      0.000309      0.000573
    20   Atom       -0.002354      0.003082     -0.000837
    21   Atom       -0.000462      0.000317     -0.000028
    22   Atom       -0.000523     -0.000309      0.000079
    23   Atom       -0.000615     -0.000189      0.000086
    24   Atom       -0.000225     -0.000229      0.000035
    25   Atom       -0.000625     -0.000783      0.000208
    26   Atom        0.000377      0.000206      0.000003
    27   Atom       -0.000298      0.000365     -0.000079
    28   Atom        0.000329      0.000000     -0.000009
    29   Atom        0.000689      0.000907      0.000178
    30   Atom        0.000908     -0.000571     -0.000143
    31   Atom       -0.000900      0.002138     -0.000766
    32   Atom       -0.000404      0.001186     -0.000265
    33   Atom       -0.001085      0.001797     -0.001137
    34   Atom       -0.011244     -0.001515      0.004241
    35   Atom       -0.001450      0.000667     -0.000408
    36   Atom       -0.005640      0.000504      0.004583
    37   Atom       -0.033554      0.058112     -0.024773
    38   Atom       -0.002297     -0.000863      0.000896
    39   Atom       -0.000340      0.003337     -0.000203
    40   Atom        0.183232      1.673383     -0.666038
    41   Atom        0.192548     -0.001840     -0.003524
    42   Atom       -0.000947     -0.006539      0.003471
    43   Atom        0.000123     -0.005416      0.000789
    44   Atom       -0.000561     -0.001792      0.004634
    45   Atom        0.000374     -0.001501     -0.002627
    46   Atom       -0.002108     -0.005003      0.004878
    47   Atom        0.000515     -0.004926     -0.001380
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0013    -0.177    -0.063    -0.059 -0.2586  0.8813  0.3955
     1 C(13)  Bbb    -0.0012    -0.157    -0.056    -0.052  0.4694 -0.2432  0.8488
              Bcc     0.0025     0.334     0.119     0.111  0.8443  0.4051 -0.3508
 
              Baa    -0.0029    -0.393    -0.140    -0.131  0.0213  0.7834  0.6212
     2 C(13)  Bbb    -0.0023    -0.314    -0.112    -0.105  0.3724 -0.5828  0.7222
              Bcc     0.0053     0.707     0.252     0.236  0.9278  0.2159 -0.3042
 
              Baa    -0.0014    -0.721    -0.257    -0.240  0.0788  0.5132  0.8547
     3 H(1)   Bbb    -0.0013    -0.685    -0.244    -0.229  0.6788 -0.6555  0.3310
              Bcc     0.0026     1.406     0.502     0.469  0.7301  0.5541 -0.4000
 
              Baa    -0.0009    -0.497    -0.177    -0.166 -0.0578  0.3984  0.9154
     4 H(1)   Bbb    -0.0009    -0.485    -0.173    -0.162 -0.4777  0.7941 -0.3757
              Bcc     0.0018     0.982     0.350     0.328  0.8766  0.4590 -0.1444
 
              Baa    -0.0008    -0.432    -0.154    -0.144  0.2330  0.5086  0.8289
     5 H(1)   Bbb    -0.0008    -0.422    -0.151    -0.141 -0.4680  0.8058 -0.3628
              Bcc     0.0016     0.854     0.305     0.285  0.8524  0.3034 -0.4258
 
              Baa    -0.0016    -0.216    -0.077    -0.072  0.1924  0.3617  0.9122
     6 C(13)  Bbb    -0.0016    -0.211    -0.075    -0.070 -0.0498  0.9320 -0.3591
              Bcc     0.0032     0.427     0.153     0.143  0.9801 -0.0236 -0.1973
 
              Baa    -0.0010    -0.558    -0.199    -0.186  0.0138 -0.4498  0.8930
     7 H(1)   Bbb    -0.0010    -0.545    -0.195    -0.182 -0.0095  0.8930  0.4500
              Bcc     0.0021     1.103     0.394     0.368  0.9999  0.0147 -0.0081
 
              Baa    -0.0018    -0.951    -0.339    -0.317  0.0958 -0.1048  0.9899
     8 H(1)   Bbb    -0.0017    -0.922    -0.329    -0.308  0.3216  0.9444  0.0689
              Bcc     0.0035     1.873     0.668     0.625  0.9420 -0.3118 -0.1241
 
              Baa    -0.0009    -0.496    -0.177    -0.165 -0.0732  0.8693 -0.4888
     9 H(1)   Bbb    -0.0009    -0.472    -0.169    -0.158  0.3262  0.4841  0.8119
              Bcc     0.0018     0.968     0.345     0.323  0.9425 -0.1000 -0.3190
 
              Baa    -0.0084    -1.131    -0.404    -0.377 -0.1342  0.0504  0.9897
    10 C(13)  Bbb    -0.0029    -0.390    -0.139    -0.130 -0.5601  0.8201 -0.1177
              Bcc     0.0113     1.522     0.543     0.508  0.8175  0.5701  0.0819
 
              Baa    -0.0036    -1.919    -0.685    -0.640  0.1212  0.9283  0.3516
    11 H(1)   Bbb    -0.0033    -1.755    -0.626    -0.586  0.5377 -0.3591  0.7628
              Bcc     0.0069     3.675     1.311     1.226  0.8343  0.0966 -0.5427
 
              Baa    -0.0149    -1.994    -0.711    -0.665 -0.2717  0.0921  0.9580
    12 C(13)  Bbb     0.0025     0.339     0.121     0.113 -0.5796  0.7790 -0.2393
              Bcc     0.0123     1.654     0.590     0.552  0.7682  0.6203  0.1583
 
              Baa    -0.0918    -3.542    -1.264    -1.182  0.3316  0.7370 -0.5890
    13 N(14)  Bbb    -0.0906    -3.493    -1.246    -1.165 -0.1974  0.6647  0.7206
              Bcc     0.1824     7.035     2.510     2.347  0.9225 -0.1227  0.3659
 
              Baa    -0.0033    -1.775    -0.633    -0.592 -0.4667  0.3567  0.8093
    14 H(1)   Bbb    -0.0024    -1.256    -0.448    -0.419 -0.1721  0.8609 -0.4787
              Bcc     0.0057     3.031     1.081     1.011  0.8675  0.3627  0.3405
 
              Baa    -0.0143    -7.643    -2.727    -2.549 -0.3177 -0.5147  0.7963
    15 H(1)   Bbb    -0.0061    -3.257    -1.162    -1.086  0.4878  0.6315  0.6028
              Bcc     0.0204    10.900     3.889     3.636  0.8131 -0.5800 -0.0504
 
              Baa    -0.0144    -7.699    -2.747    -2.568  0.0471  0.9776  0.2050
    16 H(1)   Bbb    -0.0061    -3.281    -1.171    -1.094  0.8294  0.0761 -0.5535
              Bcc     0.0206    10.980     3.918     3.662  0.5567 -0.1961  0.8072
 
              Baa    -0.0956     6.916     2.468     2.307  0.9366 -0.2792  0.2120
    17 O(17)  Bbb    -0.0799     5.782     2.063     1.929 -0.2026  0.0622  0.9773
              Bcc     0.1755   -12.698    -4.531    -4.236  0.2860  0.9582 -0.0017
 
              Baa    -0.0115     0.829     0.296     0.277 -0.3456 -0.0221  0.9381
    18 O(17)  Bbb    -0.0041     0.300     0.107     0.100 -0.5393  0.8228 -0.1793
              Bcc     0.0156    -1.129    -0.403    -0.377  0.7679  0.5679  0.2963
 
              Baa    -0.0025    -1.317    -0.470    -0.439 -0.1862 -0.0328  0.9820
    19 H(1)   Bbb    -0.0019    -0.996    -0.356    -0.332  0.9227 -0.3493  0.1633
              Bcc     0.0043     2.314     0.826     0.772  0.3377  0.9364  0.0953
 
              Baa    -0.0032    -0.434    -0.155    -0.145  0.4547  0.7041 -0.5454
    20 C(13)  Bbb    -0.0029    -0.393    -0.140    -0.131 -0.1103  0.6522  0.7500
              Bcc     0.0062     0.827     0.295     0.276  0.8838 -0.2808  0.3742
 
              Baa    -0.0011    -0.143    -0.051    -0.048 -0.1323 -0.1839  0.9740
    21 C(13)  Bbb    -0.0010    -0.128    -0.046    -0.043  0.1343  0.9702  0.2015
              Bcc     0.0020     0.271     0.097     0.090  0.9821 -0.1575  0.1036
 
              Baa    -0.0007    -0.094    -0.034    -0.031  0.2570  0.4203  0.8702
    22 C(13)  Bbb    -0.0007    -0.092    -0.033    -0.031  0.1641  0.8684 -0.4679
              Bcc     0.0014     0.187     0.067     0.062  0.9524 -0.2631 -0.1542
 
              Baa    -0.0006    -0.295    -0.105    -0.098  0.3715  0.8941 -0.2503
    23 H(1)   Bbb    -0.0006    -0.294    -0.105    -0.098  0.2159  0.1790  0.9599
              Bcc     0.0011     0.590     0.210     0.197  0.9030 -0.4106 -0.1266
 
              Baa    -0.0005    -0.250    -0.089    -0.083  0.2280  0.4620  0.8571
    24 H(1)   Bbb    -0.0005    -0.245    -0.087    -0.082  0.0648  0.8711 -0.4868
              Bcc     0.0009     0.494     0.176     0.165  0.9715 -0.1666 -0.1687
 
              Baa    -0.0009    -0.483    -0.172    -0.161  0.4057  0.6137  0.6773
    25 H(1)   Bbb    -0.0009    -0.473    -0.169    -0.158 -0.0235  0.7478 -0.6635
              Bcc     0.0018     0.957     0.341     0.319  0.9137 -0.2533 -0.3177
 
              Baa    -0.0012    -0.164    -0.059    -0.055 -0.0732  0.1341  0.9883
    26 C(13)  Bbb    -0.0011    -0.145    -0.052    -0.048 -0.1029  0.9846 -0.1413
              Bcc     0.0023     0.309     0.110     0.103  0.9920  0.1121  0.0583
 
              Baa    -0.0006    -0.345    -0.123    -0.115 -0.1174  0.4106  0.9042
    27 H(1)   Bbb    -0.0006    -0.321    -0.115    -0.107  0.2351  0.8961 -0.3764
              Bcc     0.0012     0.666     0.238     0.222  0.9648 -0.1684  0.2018
 
              Baa    -0.0007    -0.379    -0.135    -0.126 -0.0298  0.1831  0.9826
    28 H(1)   Bbb    -0.0007    -0.351    -0.125    -0.117 -0.1616  0.9693 -0.1855
              Bcc     0.0014     0.730     0.260     0.243  0.9864  0.1643 -0.0007
 
              Baa    -0.0013    -0.673    -0.240    -0.225 -0.2877  0.0978  0.9527
    29 H(1)   Bbb    -0.0011    -0.597    -0.213    -0.199 -0.1720  0.9733 -0.1519
              Bcc     0.0024     1.271     0.453     0.424  0.9421  0.2076  0.2632
 
              Baa    -0.0019    -1.019    -0.364    -0.340  0.0692  0.2099  0.9753
    30 H(1)   Bbb    -0.0017    -0.906    -0.323    -0.302 -0.1937  0.9618 -0.1932
              Bcc     0.0036     1.925     0.687     0.642  0.9786  0.1756 -0.1072
 
              Baa    -0.0017    -0.065    -0.023    -0.022 -0.2499  0.7149  0.6531
    31 N(14)  Bbb    -0.0015    -0.059    -0.021    -0.020  0.5766  0.6517 -0.4927
              Bcc     0.0032     0.123     0.044     0.041  0.7779 -0.2535  0.5750
 
              Baa    -0.0009    -0.473    -0.169    -0.158 -0.5757 -0.4937  0.6518
    32 H(1)   Bbb    -0.0008    -0.453    -0.162    -0.151 -0.1555  0.8487  0.5055
              Bcc     0.0017     0.925     0.330     0.309  0.8027 -0.1897  0.5654
 
              Baa    -0.0015    -0.776    -0.277    -0.259  0.1168  0.8971  0.4260
    33 H(1)   Bbb    -0.0014    -0.752    -0.268    -0.251  0.7618  0.1942 -0.6180
              Bcc     0.0029     1.528     0.545     0.510  0.6372 -0.3967  0.6608
 
              Baa    -0.0108    -1.454    -0.519    -0.485  0.4183  0.7519 -0.5095
    34 C(13)  Bbb    -0.0048    -0.650    -0.232    -0.217  0.4137  0.3417  0.8439
              Bcc     0.0157     2.105     0.751     0.702  0.8086 -0.5638 -0.1681
 
              Baa    -0.0013    -0.683    -0.244    -0.228 -0.2945 -0.0278  0.9552
    35 H(1)   Bbb    -0.0010    -0.518    -0.185    -0.173  0.5356  0.8230  0.1891
              Bcc     0.0023     1.201     0.429     0.401  0.7914 -0.5673  0.2275
 
              Baa    -0.0077     0.559     0.200     0.187  0.4074  0.6875 -0.6011
    36 O(17)  Bbb     0.0001    -0.011    -0.004    -0.004  0.5811  0.3125  0.7514
              Bcc     0.0076    -0.549    -0.196    -0.183  0.7045 -0.6555 -0.2722
 
              Baa    -0.0595     4.303     1.535     1.435 -0.1784  0.6385  0.7486
    37 O(17)  Bbb    -0.0452     3.274     1.168     1.092  0.4846  0.7192 -0.4979
              Bcc     0.1047    -7.577    -2.704    -2.527  0.8564 -0.2739  0.4377
 
              Baa    -0.0018    -0.940    -0.335    -0.314 -0.3042 -0.6311  0.7135
    38 H(1)   Bbb    -0.0016    -0.830    -0.296    -0.277  0.6193  0.4381  0.6516
              Bcc     0.0033     1.770     0.632     0.590  0.7238 -0.6401 -0.2575
 
              Baa    -0.0023    -1.242    -0.443    -0.414 -0.5907 -0.4616  0.6618
    39 H(1)   Bbb    -0.0022    -1.160    -0.414    -0.387 -0.2576  0.8852  0.3874
              Bcc     0.0045     2.402     0.857     0.801  0.7646 -0.0584  0.6418
 
              Baa    -4.2025  -595.001  -212.311  -198.471 -0.2755  0.1112  0.9549
    40 Cu(63) Bbb     2.0471   289.831   103.419    96.677  0.1075  0.9906 -0.0844
              Bcc     2.1554   305.170   108.892   101.794  0.9553 -0.0794  0.2848
 
              Baa    -0.2127   -11.133    -3.973    -3.714  0.9174 -0.3080  0.2518
    41 Cl(35) Bbb    -0.2102   -11.001    -3.925    -3.669 -0.2367  0.0862  0.9677
              Bcc     0.4229    22.134     7.898     7.383  0.3198  0.9475 -0.0062
 
              Baa    -0.0084     0.610     0.218     0.204  0.9498 -0.0866  0.3006
    42 O(17)  Bbb    -0.0073     0.531     0.190     0.177  0.1292  0.9837 -0.1249
              Bcc     0.0158    -1.142    -0.407    -0.381 -0.2849  0.1575  0.9455
 
              Baa    -0.0087     0.626     0.223     0.209  0.8324 -0.5152  0.2044
    43 O(17)  Bbb    -0.0080     0.578     0.206     0.193  0.5083  0.8566  0.0888
              Bcc     0.0166    -1.204    -0.430    -0.402 -0.2208  0.0299  0.9749
 
              Baa    -0.0055    -2.914    -1.040    -0.972  0.9825 -0.1052  0.1535
    44 H(1)   Bbb    -0.0054    -2.887    -1.030    -0.963  0.1458  0.9479 -0.2831
              Bcc     0.0109     5.801     2.070     1.935 -0.1157  0.3005  0.9467
 
              Baa    -0.0050    -2.673    -0.954    -0.892 -0.5433  0.8339  0.0971
    45 H(1)   Bbb    -0.0048    -2.565    -0.915    -0.855  0.8328  0.5208  0.1875
              Bcc     0.0098     5.237     1.869     1.747 -0.1058 -0.1827  0.9775
 
              Baa    -0.0052    -2.789    -0.995    -0.930 -0.4325  0.7336 -0.5242
    46 H(1)   Bbb    -0.0050    -2.647    -0.944    -0.883  0.8143  0.5675  0.1222
              Bcc     0.0102     5.436     1.940     1.813 -0.3871  0.3740  0.8428
 
              Baa    -0.0053    -2.801    -1.000    -0.934 -0.3812  0.9235 -0.0437
    47 H(1)   Bbb    -0.0052    -2.772    -0.989    -0.925  0.8613  0.3719  0.3462
              Bcc     0.0104     5.574     1.989     1.859 -0.3359 -0.0943  0.9372
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Apr 16 01:20:19 2021, MaxMem=  4294967296 cpu:        25.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        = 5.46490529D+00-5.17285016D+00 3.13366444D+00
 Polarizability= 2.42666370D+02 1.79691914D+00 2.37041384D+02
                -4.00963483D+00 5.20480766D+00 2.09061378D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---   -9.1891   -0.0055   -0.0035   -0.0013    7.9804   10.8812
 Low frequencies ---   29.6885   33.9407   36.1631
 Diagonal vibrational polarizability:
      398.8155750     513.6320622     408.8373879
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     28.5763                32.4041                36.0399
 Red. masses --      4.3354                 4.6415                 4.7184
 Frc consts  --      0.0021                 0.0029                 0.0036
 IR Inten    --      6.0234                 2.1652                 5.6836
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.15  -0.04   0.15    -0.04  -0.17  -0.15     0.08   0.05   0.09
     2   6     0.07  -0.02   0.09    -0.03  -0.12  -0.02     0.01   0.03  -0.05
     3   1     0.20  -0.01   0.11    -0.06  -0.19  -0.17     0.12   0.13   0.18
     4   1     0.11  -0.07   0.20     0.01  -0.12  -0.23     0.11  -0.07   0.14
     5   1     0.20  -0.05   0.20    -0.09  -0.25  -0.17     0.06   0.11   0.06
     6   6     0.02  -0.06   0.15    -0.03  -0.11   0.01    -0.05  -0.07  -0.18
     7   1    -0.02  -0.09   0.21     0.02  -0.06  -0.06    -0.03  -0.20  -0.14
     8   1    -0.03  -0.06   0.10    -0.02  -0.07   0.12    -0.09  -0.09  -0.31
     9   1     0.08  -0.06   0.19    -0.08  -0.21   0.00    -0.06   0.02  -0.21
    10   6     0.00  -0.01   0.04     0.03  -0.02   0.01     0.03  -0.06  -0.02
    11   1     0.11   0.01   0.04    -0.07  -0.18   0.05    -0.02   0.15  -0.09
    12   6     0.02   0.00  -0.02     0.08   0.01   0.00     0.06  -0.03   0.06
    13   7    -0.03   0.00  -0.01    -0.01   0.03   0.09     0.01  -0.05  -0.09
    14   1    -0.05  -0.02   0.08     0.08  -0.01  -0.03     0.05  -0.13  -0.02
    15   1    -0.03   0.00  -0.01    -0.03  -0.02   0.17    -0.03  -0.03  -0.18
    16   1    -0.07  -0.02  -0.02    -0.04   0.11   0.10     0.05  -0.14  -0.11
    17   8     0.03   0.02  -0.05     0.06   0.05   0.07     0.07   0.02   0.01
    18   8     0.03   0.00  -0.01     0.14   0.00  -0.07     0.07  -0.06   0.19
    19   1     0.04   0.00  -0.05     0.16   0.03  -0.07     0.09  -0.03   0.23
    20   6    -0.07  -0.06   0.02    -0.03  -0.04   0.00    -0.03  -0.04  -0.02
    21   6    -0.03  -0.06   0.12    -0.01  -0.10  -0.03    -0.01  -0.08  -0.04
    22   6     0.02   0.00   0.11    -0.06  -0.13  -0.04    -0.05  -0.10  -0.04
    23   1     0.01  -0.01   0.06    -0.10  -0.14  -0.03    -0.08  -0.10  -0.05
    24   1     0.04   0.00   0.16    -0.05  -0.17  -0.06    -0.04  -0.13  -0.06
    25   1     0.06   0.04   0.09    -0.07  -0.12  -0.02    -0.06  -0.08  -0.03
    26   6     0.02  -0.04   0.18     0.05  -0.09  -0.04     0.04  -0.08  -0.03
    27   1    -0.06  -0.11   0.14     0.00  -0.12  -0.05    -0.01  -0.11  -0.05
    28   1     0.04  -0.05   0.24     0.06  -0.13  -0.07     0.05  -0.11  -0.04
    29   1    -0.01  -0.08   0.20     0.09  -0.07  -0.04     0.07  -0.07  -0.02
    30   1     0.05   0.01   0.16     0.05  -0.06  -0.03     0.04  -0.04  -0.01
    31   7    -0.13  -0.12   0.03     0.02  -0.01   0.00     0.00  -0.04  -0.02
    32   1    -0.16  -0.14   0.07     0.04  -0.01  -0.03     0.02  -0.03  -0.04
    33   1    -0.15  -0.15  -0.03     0.03   0.00   0.03     0.02  -0.03   0.00
    34   6    -0.02   0.01  -0.04    -0.04   0.01   0.02    -0.03   0.00  -0.01
    35   1    -0.09  -0.07  -0.02    -0.07  -0.05   0.01    -0.06  -0.05  -0.03
    36   8     0.01   0.05  -0.07    -0.10  -0.02   0.05    -0.08  -0.01   0.01
    37   8    -0.01   0.03  -0.06     0.01   0.06   0.02     0.02   0.06  -0.01
    38   1    -0.01   0.03  -0.06    -0.14  -0.06   0.05    -0.12  -0.05   0.02
    39   1    -0.14  -0.12   0.04     0.03  -0.01   0.00     0.00  -0.04  -0.01
    40  29    -0.01   0.03  -0.06     0.01   0.06   0.04     0.00   0.04  -0.01
    41  17    -0.03   0.03  -0.08     0.01   0.06  -0.06    -0.09   0.06   0.10
    42   8    -0.03   0.03  -0.06    -0.07   0.00   0.02     0.11   0.16  -0.01
    43   8     0.05   0.06  -0.05    -0.01   0.18   0.02    -0.03  -0.05  -0.01
    44   1     0.06   0.08  -0.09    -0.02   0.21  -0.03    -0.06  -0.06   0.02
    45   1     0.10   0.09  -0.03    -0.03   0.22   0.08    -0.03  -0.06  -0.03
    46   1    -0.01   0.05  -0.06    -0.08  -0.01   0.03     0.11   0.17  -0.04
    47   1    -0.04   0.04  -0.06    -0.09  -0.02  -0.02     0.12   0.19   0.05
                      4                      5                      6
                      A                      A                      A
 Frequencies --     40.8499                54.5707                58.8768
 Red. masses --      4.4103                 3.4081                 3.4914
 Frc consts  --      0.0043                 0.0060                 0.0071
 IR Inten    --      2.3639                 0.6793                 2.5385
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.16   0.02  -0.08     0.17   0.02   0.12     0.06  -0.01   0.05
     2   6    -0.09   0.00  -0.03     0.01   0.04  -0.04    -0.05   0.02  -0.02
     3   1    -0.21   0.01  -0.01     0.27   0.15   0.17     0.12   0.07   0.10
     4   1    -0.11   0.03  -0.12     0.20  -0.13   0.19     0.10  -0.11   0.08
     5   1    -0.22   0.05  -0.13     0.18   0.04   0.12     0.04  -0.02   0.04
     6   6    -0.05   0.02  -0.13    -0.10  -0.10  -0.13    -0.13  -0.09  -0.08
     7   1     0.01   0.03  -0.19    -0.12  -0.28  -0.03    -0.11  -0.20  -0.04
     8   1    -0.01   0.01  -0.09    -0.20  -0.12  -0.30    -0.20  -0.09  -0.17
     9   1    -0.13   0.02  -0.18    -0.07  -0.01  -0.12    -0.13  -0.05  -0.09
    10   6     0.00  -0.02   0.03     0.01   0.02  -0.04    -0.01   0.04   0.00
    11   1    -0.14   0.00   0.01    -0.01   0.19  -0.10    -0.08   0.11  -0.03
    12   6     0.01  -0.01   0.11    -0.01   0.02  -0.03    -0.01   0.04  -0.01
    13   7     0.00  -0.02   0.04     0.02   0.02  -0.03    -0.02   0.05   0.05
    14   1     0.06  -0.06   0.00     0.01   0.03  -0.05     0.01   0.05  -0.02
    15   1     0.00  -0.02   0.06     0.00   0.02  -0.05    -0.03   0.03   0.09
    16   1    -0.01   0.00   0.05     0.05   0.01  -0.03    -0.04   0.10   0.06
    17   8     0.01   0.01   0.10    -0.02   0.00   0.04    -0.01   0.04   0.01
    18   8     0.01  -0.03   0.19     0.00   0.03  -0.10    -0.01   0.04  -0.04
    19   1     0.02  -0.01   0.24    -0.02   0.02  -0.08    -0.01   0.04  -0.04
    20   6     0.02  -0.04  -0.07     0.01  -0.02  -0.02     0.01   0.02   0.01
    21   6     0.04   0.00   0.02    -0.03   0.03  -0.03     0.05  -0.03   0.03
    22   6     0.07   0.10  -0.02    -0.06   0.09  -0.08     0.10  -0.11   0.09
    23   1     0.08   0.10  -0.10    -0.04   0.09  -0.13     0.08  -0.11   0.15
    24   1     0.07   0.14   0.04    -0.08   0.12  -0.09     0.12  -0.14   0.11
    25   1     0.08   0.16  -0.02    -0.09   0.12  -0.05     0.15  -0.14   0.04
    26   6     0.04   0.01   0.14    -0.06   0.03   0.04     0.09  -0.03  -0.06
    27   1     0.02  -0.07   0.03     0.00   0.01  -0.07     0.01  -0.01   0.08
    28   1     0.05   0.03   0.19    -0.08   0.06   0.03     0.12  -0.07  -0.04
    29   1     0.03  -0.06   0.18    -0.04  -0.02   0.07     0.06   0.02  -0.10
    30   1     0.05   0.07   0.14    -0.09   0.04   0.08     0.13  -0.05  -0.10
    31   7    -0.01  -0.15  -0.04     0.03  -0.07   0.00    -0.02   0.07  -0.01
    32   1    -0.03  -0.14  -0.02     0.05  -0.03  -0.03    -0.03   0.02   0.02
    33   1     0.01  -0.20  -0.09     0.09  -0.11   0.01    -0.08   0.11  -0.02
    34   6     0.04   0.02  -0.08    -0.01  -0.03   0.02     0.03   0.04  -0.02
    35   1     0.02  -0.05  -0.13     0.04  -0.02  -0.06    -0.03   0.02   0.04
    36   8     0.07   0.12  -0.15    -0.02  -0.01   0.00     0.05   0.05  -0.04
    37   8     0.02  -0.02  -0.03    -0.02  -0.05   0.05     0.02   0.04  -0.04
    38   1     0.08   0.13  -0.19    -0.01   0.02  -0.03     0.04   0.03  -0.02
    39   1    -0.05  -0.17   0.02    -0.01  -0.09   0.04     0.04   0.10  -0.04
    40  29     0.01   0.00   0.02     0.00  -0.01   0.04    -0.01   0.04   0.01
    41  17     0.03  -0.01  -0.03     0.08  -0.03   0.00     0.02   0.02  -0.01
    42   8    -0.10  -0.02  -0.02    -0.03  -0.06   0.02    -0.14  -0.10   0.00
    43   8    -0.01   0.05   0.01    -0.04   0.13   0.01     0.03  -0.19   0.03
    44   1    -0.01   0.06   0.00     0.00   0.14  -0.05    -0.01  -0.26   0.20
    45   1    -0.05   0.06   0.03    -0.09   0.16   0.07     0.01  -0.30  -0.09
    46   1    -0.06   0.00  -0.02    -0.04  -0.07   0.05    -0.13  -0.11   0.06
    47   1    -0.14  -0.01  -0.04    -0.03  -0.08   0.00    -0.16  -0.15  -0.10
                      7                      8                      9
                      A                      A                      A
 Frequencies --     65.3964                73.3727                81.6851
 Red. masses --      3.8448                 5.1361                 4.8290
 Frc consts  --      0.0097                 0.0163                 0.0190
 IR Inten    --     13.6240                12.9012                11.8448
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.02  -0.03     0.03   0.06  -0.03    -0.01   0.01   0.02
     2   6     0.03   0.02  -0.01     0.09   0.03  -0.04    -0.04   0.01   0.00
     3   1    -0.02   0.00  -0.04     0.01   0.01  -0.08     0.01   0.02   0.01
     4   1     0.00   0.05  -0.04    -0.03   0.11  -0.01    -0.03   0.00   0.04
     5   1     0.00   0.03  -0.03     0.09   0.08   0.01     0.01   0.01   0.04
     6   6     0.06   0.04  -0.01     0.13   0.10   0.01    -0.06   0.00   0.01
     7   1     0.06   0.07  -0.03     0.10   0.15   0.02    -0.08  -0.02   0.04
     8   1     0.08   0.04   0.02     0.17   0.09   0.03    -0.08  -0.01  -0.03
     9   1     0.05   0.03  -0.01     0.16   0.10   0.03    -0.03   0.02   0.02
    10   6     0.04   0.01  -0.01     0.02  -0.02  -0.07    -0.06   0.01  -0.02
    11   1     0.04  -0.01   0.00     0.13  -0.01  -0.06    -0.03   0.03  -0.02
    12   6     0.04   0.01   0.01     0.02  -0.02  -0.03    -0.07   0.00  -0.03
    13   7     0.03   0.00  -0.02     0.03  -0.05  -0.13    -0.04   0.00  -0.01
    14   1     0.04   0.00  -0.01    -0.01  -0.05  -0.04    -0.07   0.03  -0.01
    15   1     0.02   0.01  -0.05    -0.01   0.00  -0.27    -0.03   0.01  -0.02
    16   1     0.06  -0.02  -0.02     0.13  -0.17  -0.15    -0.02  -0.01  -0.01
    17   8     0.04   0.01   0.02     0.00  -0.01   0.06    -0.08  -0.01   0.02
    18   8     0.04   0.01   0.01     0.04  -0.02  -0.08    -0.08   0.02  -0.09
    19   1     0.04   0.01   0.02     0.04  -0.02  -0.03    -0.09   0.00  -0.10
    20   6    -0.02  -0.01   0.01     0.00   0.00  -0.02     0.08   0.00  -0.01
    21   6    -0.05   0.01  -0.01     0.03  -0.03   0.00     0.11  -0.07  -0.01
    22   6    -0.16   0.11  -0.10     0.02  -0.02  -0.01     0.00  -0.01  -0.08
    23   1    -0.17   0.10  -0.20     0.00  -0.02  -0.02    -0.08  -0.03  -0.18
    24   1    -0.17   0.11  -0.14     0.04  -0.04   0.01     0.03  -0.07  -0.09
    25   1    -0.22   0.19  -0.03     0.04   0.01  -0.01    -0.02   0.12  -0.04
    26   6    -0.03   0.03   0.13     0.07  -0.02   0.02     0.24  -0.04   0.12
    27   1     0.00  -0.07  -0.08     0.02  -0.06   0.00     0.14  -0.19  -0.06
    28   1    -0.04   0.04   0.10     0.08  -0.04   0.02     0.25  -0.10   0.05
    29   1     0.06  -0.04   0.20     0.09  -0.02   0.03     0.39  -0.08   0.19
    30   1    -0.08   0.11   0.21     0.07   0.01   0.03     0.18   0.09   0.22
    31   7     0.01  -0.05   0.03     0.00  -0.01  -0.02     0.13   0.00   0.00
    32   1     0.03   0.01  -0.02    -0.01  -0.02  -0.02     0.15   0.03  -0.04
    33   1     0.09  -0.10   0.05    -0.01  -0.01  -0.03     0.17  -0.01   0.04
    34   6    -0.04   0.00   0.04     0.01   0.03  -0.03     0.06   0.03   0.02
    35   1    -0.01  -0.01  -0.03    -0.02  -0.01  -0.03     0.03  -0.01  -0.01
    36   8    -0.10  -0.06   0.08     0.01   0.04  -0.04     0.05   0.05   0.01
    37   8     0.02   0.06   0.01     0.02   0.03  -0.03     0.04   0.01   0.05
    38   1    -0.12  -0.09   0.10     0.00   0.02  -0.04     0.04   0.05  -0.01
    39   1    -0.05  -0.09   0.06     0.00  -0.01  -0.02     0.10  -0.01   0.02
    40  29     0.02   0.03   0.01    -0.02   0.01   0.03    -0.05  -0.02   0.03
    41  17    -0.01   0.03  -0.09    -0.14   0.04   0.14    -0.12  -0.01  -0.12
    42   8    -0.05  -0.10  -0.01    -0.12  -0.26   0.00     0.14   0.04   0.10
    43   8     0.06  -0.23   0.03     0.05   0.11   0.01     0.03   0.01   0.00
    44   1    -0.03  -0.30   0.23     0.13   0.14  -0.10     0.02   0.02   0.00
    45   1     0.11  -0.34  -0.12     0.04   0.16   0.08     0.05   0.02   0.00
    46   1    -0.08  -0.14   0.04    -0.10  -0.27   0.16     0.20   0.08   0.12
    47   1    -0.02  -0.15  -0.08    -0.19  -0.36  -0.23     0.16   0.09   0.21
                     10                     11                     12
                      A                      A                      A
 Frequencies --     85.3175                88.2299                99.1209
 Red. masses --      5.4390                 4.4980                 4.0790
 Frc consts  --      0.0233                 0.0206                 0.0236
 IR Inten    --      2.3380                 4.3386                 4.5996
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06   0.06   0.00     0.00  -0.01   0.03    -0.01   0.01   0.00
     2   6     0.09   0.02  -0.03     0.02  -0.01   0.03    -0.02   0.01  -0.03
     3   1     0.04   0.03  -0.03     0.00  -0.02   0.02    -0.01   0.03   0.03
     4   1     0.00   0.08   0.03    -0.01   0.01   0.03     0.01  -0.02   0.00
     5   1     0.11   0.09   0.03     0.02   0.00   0.04    -0.04   0.03  -0.03
     6   6     0.13   0.07  -0.01     0.03   0.01   0.06    -0.03  -0.02  -0.09
     7   1     0.10   0.10   0.01     0.02   0.03   0.06    -0.01  -0.06  -0.08
     8   1     0.16   0.06  -0.01     0.04   0.01   0.07    -0.03  -0.03  -0.13
     9   1     0.16   0.09   0.01     0.04   0.00   0.07    -0.05   0.02  -0.11
    10   6     0.04  -0.04  -0.05     0.00  -0.01   0.02     0.01   0.00   0.00
    11   1     0.13   0.01  -0.06     0.03  -0.03   0.03    -0.05   0.04  -0.02
    12   6     0.02  -0.05  -0.01     0.00  -0.01  -0.01    -0.02  -0.03  -0.01
    13   7     0.07  -0.07  -0.09     0.00  -0.01   0.00     0.04  -0.01   0.06
    14   1     0.02  -0.05  -0.03    -0.01  -0.01   0.03     0.03   0.04  -0.02
    15   1     0.01  -0.02  -0.27     0.01  -0.01   0.02     0.07  -0.02   0.11
    16   1     0.22  -0.21  -0.11    -0.04   0.00   0.00     0.04   0.04   0.07
    17   8     0.00  -0.06   0.08     0.02  -0.02  -0.08    -0.01  -0.07  -0.02
    18   8     0.03  -0.04  -0.07    -0.02  -0.01   0.04    -0.06  -0.01  -0.02
    19   1     0.01  -0.05  -0.03    -0.01  -0.02   0.01    -0.09  -0.03  -0.03
    20   6    -0.04   0.01  -0.01     0.00   0.05   0.02    -0.02   0.04   0.03
    21   6    -0.02  -0.01   0.00     0.04  -0.04  -0.01     0.00   0.00   0.02
    22   6     0.03  -0.07   0.04    -0.09  -0.01  -0.07    -0.08   0.01  -0.01
    23   1     0.03  -0.06   0.10    -0.19  -0.04  -0.15    -0.14   0.00  -0.05
    24   1     0.04  -0.08   0.06    -0.05  -0.10  -0.09    -0.06  -0.04  -0.02
    25   1     0.06  -0.11   0.01    -0.10   0.11  -0.03    -0.09   0.08   0.02
    26   6    -0.02  -0.02  -0.08     0.19  -0.01   0.10     0.08   0.02   0.08
    27   1    -0.05   0.02   0.03     0.07  -0.17  -0.06     0.01  -0.07   0.00
    28   1     0.00  -0.03  -0.05     0.21  -0.10   0.02     0.09  -0.03   0.03
    29   1    -0.07   0.02  -0.12     0.35  -0.03   0.16     0.18   0.01   0.11
    30   1     0.02  -0.06  -0.13     0.13   0.11   0.19     0.04   0.08   0.14
    31   7    -0.02   0.01   0.00     0.04   0.10   0.01    -0.05   0.11   0.00
    32   1    -0.01  -0.04   0.00     0.06   0.10  -0.02    -0.06   0.10   0.02
    33   1    -0.05   0.02  -0.01     0.05   0.12   0.05    -0.09   0.16   0.01
    34   6    -0.04   0.06   0.01    -0.01   0.07   0.03    -0.01   0.01   0.00
    35   1    -0.07   0.01  -0.02    -0.06   0.04   0.05    -0.04   0.04   0.08
    36   8    -0.04   0.18  -0.06    -0.03   0.08   0.03    -0.03  -0.07   0.05
    37   8    -0.06   0.02   0.10    -0.01   0.05   0.05     0.01   0.05  -0.06
    38   1    -0.05   0.19  -0.12    -0.04   0.07   0.01    -0.03  -0.08   0.09
    39   1     0.02   0.03   0.02     0.05   0.10   0.00    -0.02   0.13  -0.05
    40  29    -0.02  -0.03   0.11     0.02  -0.02  -0.05     0.03  -0.06   0.00
    41  17     0.02  -0.04  -0.12     0.09  -0.04   0.06    -0.01  -0.02   0.04
    42   8    -0.13   0.18  -0.07    -0.10  -0.02  -0.08    -0.15   0.13  -0.11
    43   8    -0.05  -0.06   0.07    -0.27  -0.01  -0.07     0.24   0.07   0.04
    44   1    -0.17  -0.06   0.14    -0.33   0.01  -0.08     0.39   0.09  -0.10
    45   1    -0.03  -0.07   0.05    -0.32   0.02  -0.02     0.27   0.12   0.09
    46   1    -0.16   0.20  -0.24    -0.12  -0.03  -0.10    -0.25   0.10  -0.32
    47   1    -0.07   0.27   0.14    -0.13  -0.04  -0.14    -0.12   0.17  -0.02
                     13                     14                     15
                      A                      A                      A
 Frequencies --    110.8057               124.8955               128.1056
 Red. masses --      5.7216                 4.4296                 5.7257
 Frc consts  --      0.0414                 0.0407                 0.0554
 IR Inten    --     10.8663                 5.7141                10.6966
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.04   0.03    -0.02  -0.01  -0.01    -0.02  -0.01   0.00
     2   6     0.00   0.05   0.02    -0.02  -0.01  -0.01    -0.01  -0.01   0.00
     3   1     0.04   0.07   0.07    -0.03  -0.02  -0.03    -0.02   0.01   0.04
     4   1     0.06   0.00   0.02    -0.04   0.01   0.00     0.02  -0.03  -0.02
     5   1    -0.01   0.04   0.00    -0.01   0.00   0.00    -0.05   0.00  -0.03
     6   6    -0.01   0.01  -0.05    -0.02   0.00   0.02    -0.02  -0.03  -0.05
     7   1     0.02  -0.03  -0.05    -0.04   0.01   0.03     0.00  -0.06  -0.05
     8   1    -0.01   0.00  -0.09    -0.03   0.01   0.03    -0.02  -0.04  -0.07
     9   1    -0.03   0.05  -0.07    -0.01  -0.02   0.04    -0.04   0.00  -0.06
    10   6     0.06   0.07   0.06    -0.05  -0.01  -0.04     0.02   0.01   0.03
    11   1    -0.04   0.08   0.04     0.00  -0.02  -0.03    -0.04   0.00   0.02
    12   6     0.01   0.02   0.00    -0.01   0.02  -0.04    -0.01  -0.02  -0.01
    13   7     0.10   0.06   0.16    -0.08   0.00  -0.08     0.04   0.01   0.08
    14   1     0.09   0.14   0.02    -0.07  -0.05  -0.01     0.04   0.05   0.00
    15   1     0.20   0.02   0.33    -0.11   0.01  -0.14     0.10  -0.02   0.20
    16   1     0.03   0.21   0.18    -0.06  -0.06  -0.09    -0.05   0.12   0.09
    17   8     0.03  -0.06  -0.05     0.00   0.06  -0.12     0.01  -0.07  -0.08
    18   8    -0.07   0.06  -0.04     0.01  -0.01   0.06    -0.07   0.00   0.02
    19   1    -0.11   0.01  -0.11     0.04   0.02   0.06    -0.09  -0.03  -0.02
    20   6     0.04  -0.04   0.00     0.09  -0.04   0.04    -0.08   0.01   0.01
    21   6     0.01   0.02   0.00     0.04   0.01   0.00    -0.07  -0.02  -0.02
    22   6     0.06   0.00   0.03     0.07  -0.01   0.02    -0.09  -0.06  -0.01
    23   1     0.13   0.02   0.07     0.15   0.01   0.06    -0.12  -0.06   0.00
    24   1     0.03   0.06   0.02     0.03   0.05  -0.02    -0.08  -0.09  -0.02
    25   1     0.06  -0.08   0.02     0.04  -0.09   0.02    -0.08  -0.05  -0.02
    26   6    -0.08   0.00  -0.05    -0.04  -0.01  -0.04    -0.05  -0.02  -0.06
    27   1     0.00   0.08   0.02     0.06   0.07  -0.01    -0.06  -0.02  -0.03
    28   1    -0.09   0.05   0.00    -0.06   0.04  -0.03    -0.05  -0.04  -0.07
    29   1    -0.17   0.00  -0.07    -0.11  -0.01  -0.06    -0.06   0.00  -0.08
    30   1    -0.05  -0.07  -0.10    -0.03  -0.08  -0.07    -0.04  -0.03  -0.07
    31   7     0.06  -0.11   0.03     0.20  -0.12   0.10     0.00  -0.02   0.04
    32   1     0.08  -0.08   0.01     0.25   0.01  -0.02     0.03  -0.04   0.00
    33   1     0.12  -0.16   0.03     0.38  -0.23   0.17     0.03  -0.03   0.05
    34   6     0.03  -0.02   0.02     0.03  -0.01   0.12    -0.08   0.13   0.05
    35   1     0.06  -0.04  -0.05     0.11  -0.04  -0.03    -0.13   0.00  -0.03
    36   8    -0.01  -0.03   0.04     0.01   0.03   0.10    -0.08   0.32  -0.06
    37   8     0.06   0.02   0.02     0.03  -0.03   0.16    -0.08   0.07   0.17
    38   1    -0.03  -0.04   0.04     0.01   0.04   0.06    -0.12   0.30  -0.16
    39   1     0.02  -0.13   0.08     0.05  -0.20   0.18     0.00  -0.02   0.09
    40  29     0.11  -0.06  -0.01    -0.04   0.03  -0.04     0.05  -0.04  -0.06
    41  17    -0.20   0.05  -0.05     0.00  -0.01   0.01     0.01   0.00   0.02
    42   8    -0.09   0.01  -0.04    -0.17   0.05  -0.07     0.13  -0.14   0.05
    43   8    -0.17   0.01  -0.03     0.10   0.00  -0.04     0.15   0.00   0.04
    44   1    -0.30   0.06  -0.04     0.09   0.05  -0.13     0.22   0.04  -0.08
    45   1    -0.26   0.07   0.08     0.32   0.06  -0.07     0.32   0.06   0.03
    46   1    -0.16  -0.01  -0.18    -0.22   0.02  -0.10     0.30  -0.05   0.24
    47   1    -0.14   0.01  -0.09    -0.15   0.03  -0.08    -0.02  -0.14  -0.08
                     16                     17                     18
                      A                      A                      A
 Frequencies --    157.5827               163.0866               172.7580
 Red. masses --      2.2483                 3.1337                 2.4276
 Frc consts  --      0.0329                 0.0491                 0.0427
 IR Inten    --     47.1575                 8.9917                36.9604
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.00   0.01     0.02   0.00  -0.02     0.00   0.00  -0.01
     2   6    -0.01   0.00   0.01     0.00   0.02   0.00    -0.01   0.02   0.00
     3   1    -0.02  -0.01  -0.01     0.03   0.00  -0.03     0.02   0.01  -0.02
     4   1    -0.04   0.01   0.02     0.03   0.00  -0.02     0.01   0.00  -0.01
     5   1     0.01   0.00   0.03     0.02  -0.03  -0.01     0.00  -0.01   0.00
     6   6     0.00   0.00   0.01    -0.01   0.01   0.02    -0.03   0.01   0.01
     7   1    -0.01   0.01   0.02     0.00   0.02   0.00    -0.02   0.00   0.01
     8   1     0.00   0.00   0.00    -0.01   0.02   0.04    -0.03   0.01   0.01
     9   1     0.01   0.01   0.02    -0.01  -0.01   0.02    -0.02   0.00   0.01
    10   6    -0.02  -0.02   0.00     0.00   0.03   0.00    -0.01   0.02   0.00
    11   1    -0.01   0.00   0.00     0.00   0.02   0.00    -0.01   0.01   0.00
    12   6    -0.03  -0.02   0.02     0.02   0.05   0.05     0.00   0.04   0.03
    13   7    -0.01  -0.03  -0.01    -0.02   0.04  -0.01    -0.02   0.02  -0.01
    14   1    -0.02  -0.02   0.01     0.01   0.00   0.00    -0.01   0.00   0.00
    15   1     0.01  -0.02   0.00     0.03   0.02   0.07     0.00   0.02   0.02
    16   1    -0.04  -0.02  -0.02    -0.09   0.08   0.00    -0.05   0.04  -0.01
    17   8    -0.05  -0.03   0.12     0.00   0.07   0.16    -0.02   0.05   0.12
    18   8    -0.02  -0.01  -0.06     0.09   0.04  -0.03     0.05   0.03  -0.04
    19   1    -0.03  -0.02  -0.04     0.11   0.06   0.01     0.06   0.04  -0.02
    20   6     0.00   0.01  -0.03     0.01  -0.02   0.05     0.00   0.01  -0.02
    21   6     0.01   0.02   0.00    -0.02  -0.03   0.00     0.01   0.02   0.00
    22   6     0.06   0.00   0.03    -0.08  -0.02  -0.03     0.04   0.01   0.02
    23   1     0.09   0.01   0.07    -0.11  -0.02  -0.07     0.06   0.01   0.04
    24   1     0.04   0.03   0.03    -0.07  -0.05  -0.05     0.04   0.02   0.02
    25   1     0.06  -0.05   0.02    -0.09   0.04  -0.01     0.05  -0.03   0.01
    26   6     0.01   0.02  -0.02    -0.03  -0.03   0.01     0.03   0.02   0.00
    27   1    -0.01   0.04   0.03     0.02  -0.03  -0.04    -0.01   0.01   0.02
    28   1     0.04   0.03   0.06    -0.07  -0.03  -0.10     0.05   0.01   0.05
    29   1    -0.08   0.02  -0.04     0.06  -0.02   0.03    -0.03   0.01  -0.02
    30   1     0.07   0.01  -0.08    -0.11  -0.04   0.08     0.07   0.02  -0.05
    31   7     0.02  -0.07   0.01     0.02   0.06   0.03     0.01  -0.03  -0.01
    32   1     0.04   0.00  -0.03     0.02   0.05   0.03     0.02   0.01  -0.03
    33   1     0.12  -0.15   0.02    -0.01   0.10   0.06     0.07  -0.09   0.00
    34   6    -0.01   0.06   0.00     0.01  -0.05   0.04    -0.01   0.03  -0.01
    35   1     0.00   0.01  -0.09     0.01  -0.01   0.10    -0.01   0.01  -0.06
    36   8    -0.09   0.00   0.05     0.11   0.04  -0.03    -0.07  -0.01   0.03
    37   8     0.06   0.14  -0.03    -0.05  -0.13   0.07     0.02   0.07  -0.02
    38   1    -0.14  -0.05   0.06     0.14   0.08  -0.05    -0.09  -0.04   0.03
    39   1    -0.07  -0.12   0.06     0.05   0.07  -0.01    -0.05  -0.07   0.03
    40  29     0.00  -0.01  -0.03     0.01  -0.01  -0.06    -0.01  -0.02  -0.04
    41  17     0.03  -0.01   0.02    -0.06  -0.03   0.01     0.00  -0.07   0.02
    42   8     0.01   0.02   0.02     0.00   0.02  -0.08     0.06  -0.01  -0.10
    43   8     0.00   0.02  -0.06     0.00   0.00   0.06    -0.03  -0.04   0.12
    44   1     0.53  -0.22   0.12     0.44  -0.21   0.22    -0.50   0.19  -0.08
    45   1    -0.56  -0.26  -0.14    -0.41  -0.25  -0.05     0.60   0.24   0.18
    46   1     0.06   0.06  -0.02     0.18   0.17  -0.11     0.21   0.10  -0.10
    47   1    -0.07   0.06   0.03    -0.24   0.12  -0.13    -0.10   0.06  -0.12
                     19                     20                     21
                      A                      A                      A
 Frequencies --    175.2812               194.9034               199.7405
 Red. masses --      3.9168                 5.0349                 1.7566
 Frc consts  --      0.0709                 0.1127                 0.0413
 IR Inten    --     26.5909                43.3001                 6.0978
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.01   0.02     0.00  -0.04  -0.02    -0.07   0.06   0.09
     2   6     0.00   0.00   0.00    -0.02  -0.01   0.02    -0.02   0.01   0.03
     3   1    -0.02  -0.01   0.00     0.00  -0.01   0.03    -0.09  -0.02  -0.04
     4   1    -0.04   0.02   0.03     0.07  -0.06  -0.06    -0.23   0.14   0.16
     5   1     0.01   0.02   0.04    -0.07  -0.06  -0.06     0.07   0.10   0.19
     6   6     0.01   0.00  -0.01    -0.04  -0.02   0.05     0.01   0.02  -0.06
     7   1     0.02   0.01  -0.02    -0.06  -0.04   0.07     0.11   0.05  -0.17
     8   1     0.02   0.00  -0.01    -0.06  -0.02   0.03     0.05   0.04   0.03
     9   1     0.00   0.02  -0.02    -0.02  -0.03   0.06    -0.11  -0.01  -0.13
    10   6     0.00  -0.03   0.01    -0.01   0.01   0.02     0.00  -0.04   0.05
    11   1     0.00  -0.01   0.00    -0.03  -0.01   0.03    -0.03   0.03   0.03
    12   6    -0.02  -0.04   0.05    -0.04   0.00   0.03     0.03  -0.03  -0.01
    13   7     0.01  -0.04  -0.01     0.02  -0.01   0.00    -0.02  -0.02   0.05
    14   1     0.00  -0.04   0.01    -0.01   0.02   0.01     0.00  -0.04   0.05
    15   1     0.01  -0.04  -0.01     0.01   0.02  -0.06    -0.02  -0.04   0.08
    16   1    -0.03  -0.04  -0.02     0.05  -0.06  -0.01    -0.05   0.00   0.05
    17   8    -0.05  -0.06   0.19    -0.04  -0.02   0.07     0.04  -0.01  -0.05
    18   8    -0.01  -0.02  -0.09    -0.06   0.02   0.00     0.07  -0.03  -0.08
    19   1    -0.04  -0.04  -0.06    -0.09  -0.01   0.02     0.10  -0.01  -0.16
    20   6     0.00  -0.01   0.02     0.00  -0.01   0.05    -0.01   0.00   0.02
    21   6    -0.01  -0.01   0.00    -0.02  -0.01   0.00    -0.01   0.00   0.00
    22   6    -0.04  -0.01  -0.01    -0.08  -0.03  -0.01    -0.04  -0.03   0.00
    23   1    -0.05  -0.01  -0.03    -0.11  -0.03  -0.02    -0.07  -0.03   0.01
    24   1    -0.03  -0.02  -0.02    -0.07  -0.06  -0.04    -0.02  -0.06   0.00
    25   1    -0.04   0.02   0.00    -0.09   0.00   0.01    -0.03  -0.01   0.00
    26   6    -0.03  -0.01   0.00    -0.05  -0.02  -0.01    -0.01   0.00  -0.01
    27   1     0.01  -0.01  -0.02     0.01   0.01  -0.03     0.00   0.01  -0.01
    28   1    -0.04  -0.01  -0.04    -0.08  -0.01  -0.08    -0.02  -0.02  -0.06
    29   1     0.01  -0.01   0.01    -0.01  -0.01  -0.01     0.04   0.00   0.00
    30   1    -0.06  -0.02   0.03    -0.10  -0.04   0.03    -0.04  -0.01   0.02
    31   7     0.00   0.02   0.01     0.01   0.00   0.05    -0.01   0.00   0.02
    32   1     0.00   0.00   0.02     0.02   0.11   0.00     0.03   0.42  -0.12
    33   1    -0.02   0.05   0.02     0.11  -0.05   0.10     0.38  -0.22   0.19
    34   6     0.01  -0.02   0.01     0.03   0.01   0.01     0.01   0.00  -0.01
    35   1     0.01  -0.01   0.05     0.00  -0.01   0.05     0.00   0.01   0.02
    36   8     0.05   0.01  -0.01     0.08   0.04  -0.01     0.06   0.01  -0.02
    37   8    -0.01  -0.04   0.01     0.04   0.04  -0.03     0.00   0.01  -0.05
    38   1     0.05   0.02  -0.02     0.05  -0.01   0.03     0.05  -0.01   0.02
    39   1     0.03   0.04   0.00    -0.09  -0.06   0.04    -0.40  -0.22   0.02
    40  29     0.03   0.00  -0.06     0.00   0.01   0.10    -0.02   0.01   0.00
    41  17     0.03   0.08   0.02     0.01   0.03   0.02     0.01   0.00   0.00
    42   8    -0.10   0.07   0.21     0.10  -0.06  -0.27     0.01   0.00   0.00
    43   8     0.01  -0.07  -0.16     0.05  -0.03  -0.29    -0.01   0.00   0.02
    44   1    -0.47   0.13  -0.26    -0.21   0.03  -0.24    -0.02   0.01   0.02
    45   1     0.56   0.15  -0.14     0.06   0.01  -0.25    -0.01   0.01   0.03
    46   1    -0.10   0.10   0.06     0.45   0.19  -0.15     0.03   0.01   0.02
    47   1    -0.23   0.11   0.16    -0.20   0.08  -0.32     0.00   0.00   0.00
                     22                     23                     24
                      A                      A                      A
 Frequencies --    201.2475               211.9646               215.8985
 Red. masses --      1.5055                 3.4779                 1.3558
 Frc consts  --      0.0359                 0.0921                 0.0372
 IR Inten    --      4.3469                22.2693                50.6429
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06  -0.05  -0.07     0.01   0.00  -0.02     0.02   0.00  -0.02
     2   6     0.03  -0.01  -0.03    -0.01   0.01  -0.01     0.02   0.00  -0.02
     3   1     0.07   0.02   0.04     0.02   0.01  -0.01     0.01   0.02   0.02
     4   1     0.20  -0.12  -0.13     0.04  -0.01  -0.03     0.04  -0.02  -0.03
     5   1    -0.06  -0.08  -0.16    -0.01  -0.02  -0.03    -0.01   0.01  -0.04
     6   6     0.00  -0.02   0.04    -0.02   0.01   0.03     0.02   0.01   0.00
     7   1    -0.08  -0.05   0.14    -0.07  -0.01   0.08    -0.06  -0.03   0.09
     8   1    -0.03  -0.04  -0.04    -0.05   0.00  -0.02     0.01  -0.03  -0.10
     9   1     0.10   0.02   0.10     0.03   0.03   0.06     0.11   0.09   0.04
    10   6     0.01   0.03  -0.04    -0.02   0.02  -0.02     0.01   0.01  -0.03
    11   1     0.03  -0.03  -0.02     0.00   0.01  -0.02     0.03  -0.01  -0.03
    12   6    -0.02   0.01   0.00     0.00   0.03   0.00     0.01   0.01  -0.02
    13   7     0.03   0.02  -0.03    -0.03   0.02  -0.03    -0.01   0.01  -0.01
    14   1     0.01   0.04  -0.04    -0.02   0.00  -0.01     0.01   0.01  -0.03
    15   1     0.03   0.02  -0.05    -0.03   0.03  -0.06    -0.01   0.00   0.03
    16   1     0.06   0.00  -0.03     0.02  -0.01  -0.03    -0.03   0.05   0.00
    17   8    -0.03  -0.01   0.03     0.00   0.05  -0.01     0.01   0.01  -0.06
    18   8    -0.07   0.02   0.06     0.03   0.02   0.02     0.00   0.00   0.03
    19   1    -0.10   0.00   0.13     0.05   0.04   0.03     0.00   0.00   0.04
    20   6    -0.01   0.01   0.00     0.01  -0.02   0.07     0.00   0.00   0.01
    21   6    -0.01   0.00   0.00    -0.03  -0.02   0.01     0.00   0.00   0.00
    22   6    -0.01  -0.02   0.01    -0.15  -0.04  -0.03    -0.02  -0.01   0.00
    23   1    -0.04  -0.02   0.02    -0.20  -0.05  -0.04    -0.03  -0.01   0.00
    24   1     0.01  -0.05   0.02    -0.14  -0.09  -0.09    -0.02  -0.01  -0.01
    25   1     0.01  -0.01   0.00    -0.19   0.00   0.02    -0.03   0.00   0.01
    26   6     0.01   0.00  -0.01    -0.10  -0.03  -0.03    -0.01   0.00   0.00
    27   1    -0.01   0.00   0.00     0.03   0.03  -0.05     0.00   0.01   0.00
    28   1     0.01  -0.02  -0.05    -0.15   0.00  -0.12    -0.02   0.00  -0.01
    29   1     0.05   0.01   0.00    -0.07   0.00  -0.04    -0.01   0.00   0.00
    30   1    -0.01   0.01   0.02    -0.16  -0.09   0.01    -0.02  -0.01   0.00
    31   7    -0.01   0.01   0.01     0.00  -0.04   0.07    -0.01   0.00   0.01
    32   1     0.02   0.44  -0.14    -0.03  -0.23   0.14    -0.01   0.03   0.00
    33   1     0.39  -0.23   0.18    -0.18   0.04  -0.02     0.01  -0.01   0.01
    34   6     0.00   0.00  -0.01     0.09   0.06   0.00     0.02   0.00  -0.01
    35   1    -0.01   0.01   0.00     0.00  -0.03   0.06     0.01   0.00   0.01
    36   8     0.03   0.00  -0.02     0.14   0.07  -0.02     0.01  -0.02   0.00
    37   8    -0.02  -0.01  -0.03     0.15   0.16  -0.10     0.03   0.03  -0.04
    38   1     0.03   0.00   0.00     0.05  -0.05   0.10     0.00  -0.04   0.02
    39   1    -0.43  -0.23   0.01     0.17   0.05   0.08    -0.03  -0.01   0.00
    40  29     0.01   0.00  -0.01     0.00  -0.03   0.00    -0.01  -0.01   0.01
    41  17     0.00   0.01   0.00    -0.01  -0.08   0.00     0.00  -0.02  -0.01
    42   8    -0.01   0.01   0.02    -0.03   0.03   0.06    -0.03  -0.01   0.09
    43   8    -0.01   0.00   0.04    -0.02   0.00   0.01    -0.01   0.00   0.02
    44   1    -0.02   0.00   0.05    -0.04   0.03  -0.05    -0.01   0.01   0.00
    45   1    -0.01   0.00   0.05    -0.01   0.05   0.06    -0.03   0.02   0.04
    46   1    -0.14  -0.08  -0.02    -0.34  -0.20   0.04     0.47   0.37   0.09
    47   1     0.13  -0.03   0.07     0.42  -0.08   0.28    -0.69   0.21  -0.16
                     25                     26                     27
                      A                      A                      A
 Frequencies --    218.7513               224.4701               243.4912
 Red. masses --      2.8227                 1.4278                 1.6220
 Frc consts  --      0.0796                 0.0424                 0.0567
 IR Inten    --      3.1874                 0.3784                 4.3435
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.09   0.00  -0.02     0.05  -0.03   0.01     0.00   0.00   0.00
     2   6     0.03   0.03   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
     3   1     0.12   0.04  -0.02     0.07  -0.03  -0.06     0.00   0.00   0.00
     4   1     0.13  -0.03  -0.04    -0.01  -0.01   0.04     0.00   0.00   0.00
     5   1     0.06  -0.06  -0.03     0.11  -0.05   0.06     0.00   0.00   0.00
     6   6     0.01   0.01  -0.02     0.00  -0.02  -0.02     0.00   0.00   0.00
     7   1     0.28   0.18  -0.35     0.31   0.18  -0.40     0.00   0.00   0.00
     8   1     0.04   0.16   0.40     0.04   0.15   0.48     0.00   0.00   0.01
     9   1    -0.29  -0.31  -0.13    -0.35  -0.40  -0.14    -0.01  -0.01   0.00
    10   6     0.04   0.06   0.01     0.00   0.00  -0.01     0.00   0.00   0.00
    11   1     0.00   0.05   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    12   6     0.05   0.07   0.02    -0.03  -0.01   0.00     0.00   0.00   0.00
    13   7     0.00   0.08   0.01     0.01  -0.01  -0.04     0.00   0.00   0.00
    14   1     0.04   0.03   0.01    -0.02   0.00   0.00     0.00   0.00   0.00
    15   1     0.02   0.06   0.07    -0.01   0.01  -0.10     0.00   0.00  -0.01
    16   1    -0.03   0.12   0.02     0.04  -0.07  -0.04     0.00  -0.01   0.00
    17   8     0.05   0.06   0.00    -0.03  -0.03   0.00     0.00   0.00   0.00
    18   8     0.06   0.06   0.05    -0.08   0.00   0.02     0.00   0.00   0.00
    19   1     0.07   0.07   0.06    -0.12  -0.03   0.04     0.00   0.00   0.00
    20   6    -0.02   0.02  -0.02     0.01  -0.01   0.01    -0.02  -0.04   0.01
    21   6     0.00   0.01   0.00     0.00   0.00   0.00    -0.01  -0.08  -0.01
    22   6     0.02   0.00   0.01    -0.02   0.00  -0.01     0.03   0.02  -0.04
    23   1     0.02   0.00   0.03    -0.02   0.00  -0.01     0.21   0.04  -0.06
    24   1     0.03   0.00   0.03    -0.02  -0.01  -0.02    -0.05   0.18  -0.06
    25   1     0.04   0.00   0.00    -0.03   0.00   0.00    -0.02  -0.07  -0.01
    26   6     0.03   0.02   0.00    -0.01  -0.01   0.00    -0.08  -0.09   0.08
    27   1    -0.02   0.00   0.02     0.01   0.00  -0.01    -0.01  -0.09  -0.01
    28   1     0.04   0.00   0.02    -0.02   0.00  -0.02     0.00   0.06   0.53
    29   1     0.02   0.01   0.00    -0.01   0.00  -0.01    -0.52  -0.23   0.02
    30   1     0.04   0.03   0.00    -0.02  -0.02   0.00     0.19  -0.08  -0.20
    31   7    -0.04   0.02  -0.03     0.02  -0.01   0.02     0.06   0.11  -0.03
    32   1    -0.04   0.16  -0.06     0.02  -0.07   0.03     0.10   0.22  -0.11
    33   1     0.08  -0.05   0.02    -0.03   0.01  -0.01     0.13   0.15   0.11
    34   6    -0.03   0.00  -0.01     0.02   0.00   0.00     0.00   0.00   0.00
    35   1    -0.01   0.02  -0.02     0.01  -0.01   0.01    -0.08  -0.05   0.08
    36   8    -0.07   0.00  -0.01     0.04   0.00   0.00     0.00   0.02  -0.01
    37   8    -0.02  -0.01   0.02     0.02   0.02  -0.02     0.02   0.03  -0.01
    38   1    -0.06   0.02  -0.04     0.03  -0.02   0.03    -0.01   0.01  -0.01
    39   1    -0.17  -0.05  -0.05     0.07   0.02   0.03     0.02   0.09  -0.11
    40  29    -0.03  -0.04   0.02     0.00   0.01  -0.01     0.00   0.00   0.00
    41  17    -0.04  -0.09   0.00     0.01   0.03   0.00     0.00  -0.01   0.00
    42   8    -0.02   0.01   0.08     0.00   0.00  -0.01     0.00   0.00   0.00
    43   8     0.03  -0.02  -0.17    -0.02   0.01   0.08     0.00   0.00   0.00
    44   1     0.05  -0.01  -0.21    -0.01   0.00   0.08    -0.01   0.00   0.00
    45   1     0.02   0.00  -0.15    -0.01   0.01   0.07    -0.01   0.00   0.01
    46   1    -0.05  -0.01   0.07     0.09   0.06  -0.02     0.00   0.00   0.01
    47   1     0.03   0.02   0.14    -0.12   0.03  -0.06     0.02   0.00   0.02
                     28                     29                     30
                      A                      A                      A
 Frequencies --    252.8091               265.0255               266.7981
 Red. masses --      2.3199                 1.4548                 1.6219
 Frc consts  --      0.0874                 0.0602                 0.0680
 IR Inten    --      3.6838                 4.7121                 2.5742
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.01   0.01     0.01   0.00   0.00     0.02  -0.01   0.00
     2   6    -0.05  -0.01  -0.04     0.02  -0.02  -0.04     0.04  -0.04  -0.05
     3   1    -0.04  -0.18  -0.38     0.01  -0.12  -0.24     0.01  -0.16  -0.30
     4   1    -0.43   0.23   0.18    -0.23   0.14   0.10    -0.29   0.17   0.14
     5   1     0.33   0.00   0.31     0.24   0.01   0.18     0.32   0.01   0.23
     6   6    -0.10  -0.03   0.07     0.02  -0.02  -0.01     0.06  -0.02  -0.03
     7   1    -0.13  -0.02   0.09    -0.01  -0.03   0.03     0.00  -0.04   0.03
     8   1    -0.16   0.00   0.10     0.02  -0.03  -0.06     0.05  -0.05  -0.09
     9   1    -0.06  -0.11   0.11     0.07   0.01   0.01     0.11   0.03   0.00
    10   6    -0.06   0.01  -0.06     0.02   0.01  -0.04     0.04   0.01  -0.06
    11   1    -0.02  -0.01  -0.06     0.04  -0.03  -0.05     0.07  -0.05  -0.07
    12   6    -0.03   0.03  -0.02     0.01   0.00  -0.01     0.01   0.00  -0.01
    13   7    -0.02  -0.02  -0.08     0.01   0.03   0.03     0.01   0.05   0.06
    14   1    -0.05  -0.02  -0.06     0.04   0.03  -0.07     0.07   0.05  -0.09
    15   1    -0.05   0.02  -0.19     0.02  -0.01   0.13     0.04  -0.02   0.22
    16   1     0.06  -0.11  -0.09    -0.02   0.13   0.05    -0.05   0.21   0.09
    17   8    -0.03   0.07  -0.02     0.00   0.00   0.02     0.00  -0.02   0.04
    18   8     0.03   0.00   0.03    -0.01   0.01   0.03    -0.04   0.01   0.04
    19   1     0.07   0.04   0.06    -0.03   0.00   0.09    -0.08  -0.02   0.12
    20   6    -0.01   0.00  -0.01     0.00   0.03   0.01     0.00  -0.02   0.00
    21   6     0.00   0.00   0.00     0.00   0.03   0.00     0.00  -0.03   0.00
    22   6     0.01   0.00   0.01    -0.07   0.00  -0.01     0.06   0.00   0.01
    23   1    -0.01   0.00   0.01    -0.09   0.00  -0.01     0.08   0.00   0.00
    24   1     0.02  -0.01   0.03    -0.08  -0.03  -0.07     0.05   0.03   0.04
    25   1     0.03   0.01   0.00    -0.11   0.01   0.02     0.07  -0.01  -0.01
    26   6     0.00   0.00   0.00     0.08   0.04  -0.05    -0.06  -0.03   0.04
    27   1    -0.01   0.01   0.01     0.00   0.01  -0.01     0.00  -0.01   0.01
    28   1    -0.02  -0.01  -0.06     0.23   0.02   0.35    -0.17  -0.02  -0.25
    29   1     0.07   0.01   0.02    -0.30   0.03  -0.16     0.21  -0.03   0.12
    30   1    -0.05   0.01   0.06     0.39   0.06  -0.36    -0.29  -0.05   0.26
    31   7    -0.04   0.03  -0.03    -0.02  -0.05   0.03     0.04   0.03  -0.01
    32   1    -0.05   0.12  -0.03    -0.04  -0.09   0.06     0.06   0.02  -0.04
    33   1     0.02   0.00   0.00    -0.04  -0.08  -0.03     0.03   0.07   0.02
    34   6     0.00  -0.01  -0.01     0.00   0.00   0.01     0.00   0.01   0.00
    35   1     0.00   0.00   0.01     0.03   0.03  -0.02    -0.03  -0.03   0.01
    36   8    -0.04   0.01  -0.01     0.04  -0.01   0.01    -0.01   0.01   0.00
    37   8     0.01  -0.01   0.03    -0.03  -0.03   0.00     0.01   0.02  -0.01
    38   1    -0.05   0.02  -0.05     0.06   0.00   0.04    -0.02   0.00   0.00
    39   1    -0.12  -0.02  -0.07    -0.02  -0.05   0.09     0.07   0.04  -0.03
    40  29     0.10  -0.01   0.02    -0.02   0.00   0.00    -0.04   0.00  -0.01
    41  17    -0.01  -0.01   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.03     0.00   0.00  -0.01     0.00   0.00  -0.02
    43   8     0.03   0.00  -0.01     0.00   0.00  -0.01    -0.01   0.00  -0.01
    44   1    -0.13   0.01   0.05     0.02   0.00  -0.02     0.04   0.00  -0.03
    45   1    -0.12   0.01   0.07     0.03  -0.01  -0.03     0.07   0.00  -0.04
    46   1    -0.03   0.00  -0.05    -0.01  -0.01  -0.02     0.00  -0.01   0.03
    47   1    -0.08  -0.01  -0.05     0.02   0.00   0.01     0.08   0.00   0.05
                     31                     32                     33
                      A                      A                      A
 Frequencies --    295.4185               296.6193               310.1697
 Red. masses --      1.0565                 1.2430                12.1164
 Frc consts  --      0.0543                 0.0644                 0.6868
 IR Inten    --     32.9133               359.2560                85.5769
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01   0.00   0.01    -0.06  -0.05   0.04
     2   6     0.00   0.00   0.00     0.01  -0.01  -0.01     0.06  -0.09   0.05
     3   1     0.00   0.00  -0.01     0.01   0.01   0.03    -0.14  -0.12   0.05
     4   1    -0.01   0.01   0.00     0.02  -0.03   0.01    -0.10   0.02   0.03
     5   1     0.00   0.00   0.00    -0.01   0.01  -0.01    -0.04   0.03   0.03
     6   6     0.00   0.00   0.00     0.02   0.00  -0.01     0.12  -0.08  -0.08
     7   1     0.00   0.00   0.00     0.02   0.02  -0.02     0.14  -0.15  -0.06
     8   1    -0.01   0.00   0.00     0.04   0.00  -0.01     0.17  -0.15  -0.21
     9   1     0.00   0.00   0.00     0.02   0.01  -0.02     0.09   0.08  -0.14
    10   6     0.00   0.00   0.00     0.00  -0.01  -0.01     0.05  -0.04   0.04
    11   1     0.00   0.00   0.00     0.01  -0.01  -0.01     0.04  -0.11   0.07
    12   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.00  -0.03   0.02
    13   7     0.00   0.00   0.00    -0.01   0.01   0.01     0.01  -0.03   0.00
    14   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.02  -0.04   0.07
    15   1     0.00   0.00  -0.01     0.00  -0.01   0.06    -0.04  -0.02  -0.09
    16   1     0.01  -0.01   0.00    -0.04   0.05   0.02     0.03  -0.12  -0.01
    17   8     0.00   0.00   0.00     0.00   0.00   0.01    -0.01  -0.09   0.04
    18   8     0.00   0.00   0.00    -0.01   0.00   0.00    -0.21   0.05  -0.04
    19   1     0.00   0.00   0.00    -0.02  -0.01   0.01    -0.37  -0.10  -0.05
    20   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.02  -0.01   0.00
    21   6    -0.01  -0.01   0.00     0.00   0.00   0.00     0.01   0.01   0.00
    22   6     0.02   0.02   0.00     0.01   0.01   0.00    -0.01   0.01  -0.01
    23   1    -0.47  -0.06  -0.19    -0.14  -0.02  -0.06    -0.01   0.01  -0.01
    24   1     0.29  -0.36   0.32     0.08  -0.10   0.09    -0.02   0.02  -0.03
    25   1     0.28   0.49  -0.11     0.08   0.14  -0.03    -0.04   0.01   0.01
    26   6    -0.03  -0.01  -0.01    -0.01   0.00   0.00     0.02   0.01  -0.02
    27   1    -0.02   0.00   0.02     0.00   0.00   0.01     0.02   0.02   0.00
    28   1    -0.01   0.01   0.06     0.00   0.00   0.02     0.03   0.00   0.02
    29   1    -0.12  -0.01  -0.04    -0.04   0.00  -0.01    -0.02   0.02  -0.04
    30   1     0.03  -0.04  -0.08     0.01  -0.02  -0.03     0.05   0.00  -0.05
    31   7     0.02   0.01   0.00     0.01   0.00   0.00    -0.07   0.01  -0.02
    32   1     0.04   0.01  -0.02     0.01  -0.01   0.00    -0.11   0.09   0.02
    33   1     0.03   0.02   0.02     0.00   0.01   0.00    -0.05  -0.01  -0.04
    34   6     0.00  -0.01   0.00     0.00   0.00   0.01     0.02  -0.02   0.00
    35   1     0.00  -0.01   0.01     0.00   0.00   0.00     0.04   0.00   0.03
    36   8    -0.01  -0.01   0.00    -0.01   0.00   0.00    -0.02   0.00  -0.01
    37   8     0.00   0.01   0.00     0.00   0.00   0.01     0.04  -0.03   0.05
    38   1    -0.02  -0.02   0.00    -0.01   0.00   0.00    -0.02   0.02  -0.05
    39   1     0.03   0.01   0.00     0.02   0.01   0.00    -0.14  -0.03  -0.09
    40  29     0.00   0.00   0.00    -0.01   0.01  -0.01     0.09   0.26  -0.01
    41  17     0.00   0.00   0.00     0.00  -0.01   0.01    -0.10  -0.35   0.01
    42   8     0.00   0.00   0.00    -0.01   0.00  -0.01     0.00   0.04   0.03
    43   8    -0.03   0.00   0.01     0.11   0.00  -0.02    -0.02   0.03  -0.03
    44   1     0.16  -0.02  -0.06    -0.62   0.08   0.25     0.11  -0.02  -0.01
    45   1     0.14  -0.01  -0.08    -0.56   0.06   0.32     0.23  -0.04  -0.21
    46   1     0.00   0.00   0.00     0.01   0.00   0.05    -0.04   0.01   0.06
    47   1     0.00   0.00   0.00     0.04   0.00   0.04    -0.07  -0.04  -0.16
                     34                     35                     36
                      A                      A                      A
 Frequencies --    326.5207               348.9348               353.5184
 Red. masses --      2.4260                 2.7799                 1.2244
 Frc consts  --      0.1524                 0.1994                 0.0902
 IR Inten    --      6.6927                23.5167               432.3755
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.01  -0.08     0.01   0.01  -0.01     0.00   0.00   0.00
     2   6     0.02   0.06   0.10    -0.01   0.01  -0.02     0.00   0.00   0.00
     3   1    -0.07  -0.18  -0.37     0.03   0.03  -0.01     0.00  -0.01  -0.02
     4   1    -0.19   0.29  -0.13     0.02  -0.01   0.00     0.00   0.01  -0.01
     5   1     0.12  -0.12   0.06     0.01   0.00   0.00     0.01  -0.01   0.00
     6   6    -0.07  -0.07   0.00    -0.02   0.02   0.02     0.00   0.00   0.00
     7   1    -0.05  -0.26   0.08    -0.03   0.03   0.01     0.00  -0.01   0.00
     8   1    -0.18  -0.08  -0.15    -0.03   0.03   0.04     0.00   0.00  -0.01
     9   1    -0.07  -0.01  -0.01    -0.01  -0.02   0.03     0.00   0.01   0.00
    10   6     0.07   0.05   0.13     0.00   0.00  -0.01     0.00   0.00   0.01
    11   1    -0.07   0.07   0.17    -0.01   0.02  -0.02     0.00   0.00   0.01
    12   6     0.06   0.03   0.08     0.00  -0.01   0.00     0.00   0.00   0.00
    13   7     0.08  -0.01  -0.08     0.01   0.00   0.01     0.00   0.00   0.01
    14   1     0.04  -0.02   0.18     0.01   0.01  -0.02     0.00   0.00   0.01
    15   1     0.05   0.11  -0.34     0.01  -0.01   0.02     0.00   0.00   0.00
    16   1     0.16  -0.29  -0.12     0.02   0.01   0.02     0.01   0.00   0.01
    17   8     0.10  -0.06  -0.01    -0.01   0.00   0.00     0.00   0.00   0.00
    18   8    -0.04   0.10  -0.02     0.02  -0.03   0.00     0.00   0.00   0.00
    19   1    -0.10   0.02  -0.16     0.04  -0.01   0.01     0.00   0.00   0.00
    20   6    -0.01   0.00   0.00    -0.03   0.05  -0.05    -0.01   0.00   0.00
    21   6    -0.01   0.00   0.00    -0.06   0.07  -0.01     0.00  -0.02   0.00
    22   6     0.00   0.00   0.00    -0.07  -0.13   0.10     0.01   0.01  -0.01
    23   1     0.01   0.00   0.01    -0.18  -0.13   0.34     0.03   0.01  -0.05
    24   1     0.00   0.00   0.01    -0.01  -0.29   0.04     0.01   0.04   0.01
    25   1     0.01  -0.01   0.00    -0.03  -0.25   0.04     0.02   0.03  -0.01
    26   6     0.00   0.00   0.00    -0.03   0.10   0.11     0.00  -0.02  -0.01
    27   1    -0.01   0.00   0.00    -0.08   0.06   0.01     0.00  -0.02   0.00
    28   1     0.00   0.00   0.00    -0.01   0.12   0.19    -0.01  -0.02  -0.03
    29   1     0.01   0.00   0.01    -0.02  -0.01   0.17     0.01  -0.01  -0.01
    30   1     0.00   0.01   0.01    -0.02   0.22   0.13    -0.01  -0.03   0.00
    31   7     0.02  -0.01   0.01     0.20  -0.01   0.00     0.00  -0.01   0.01
    32   1     0.04  -0.03  -0.01     0.31  -0.17  -0.14     0.00  -0.02   0.01
    33   1     0.01   0.00   0.01     0.18   0.05   0.06    -0.01  -0.01   0.00
    34   6    -0.01   0.00   0.00    -0.05   0.01  -0.06    -0.01   0.02   0.00
    35   1    -0.01   0.00  -0.01     0.00   0.06  -0.11    -0.03   0.00   0.00
    36   8     0.01  -0.01   0.00     0.00  -0.02  -0.06     0.02   0.01   0.01
    37   8    -0.02   0.00  -0.02    -0.09  -0.02  -0.09    -0.01   0.01   0.00
    38   1     0.01  -0.01   0.02    -0.01  -0.04  -0.01     0.04   0.01   0.05
    39   1     0.05   0.01   0.03     0.35   0.08   0.16     0.00   0.00   0.01
    40  29    -0.04  -0.01  -0.02     0.02   0.02   0.01    -0.02   0.00   0.00
    41  17     0.00   0.00   0.00    -0.01  -0.03   0.00     0.00  -0.01   0.00
    42   8    -0.01   0.00   0.01     0.01   0.01   0.02     0.08   0.03   0.06
    43   8     0.02   0.00   0.01     0.01   0.00  -0.01     0.01   0.00  -0.01
    44   1    -0.05   0.01   0.01    -0.02   0.00   0.01    -0.03   0.01   0.00
    45   1    -0.12   0.02   0.09    -0.01   0.00  -0.01    -0.04   0.01   0.02
    46   1     0.06   0.04   0.06    -0.05  -0.03  -0.04    -0.41  -0.20  -0.52
    47   1    -0.02   0.03   0.06    -0.04  -0.03  -0.09    -0.28  -0.18  -0.61
                     37                     38                     39
                      A                      A                      A
 Frequencies --    361.5787               372.8217               397.0520
 Red. masses --      3.5804                 3.1996                 2.3454
 Frc consts  --      0.2758                 0.2620                 0.2179
 IR Inten    --     43.0553                74.8554                 5.1419
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.10  -0.07   0.10     0.06   0.02  -0.06     0.13  -0.09  -0.08
     2   6     0.06  -0.13   0.07    -0.02   0.07  -0.02    -0.02   0.04   0.09
     3   1    -0.21  -0.11   0.23     0.12   0.03  -0.17     0.26  -0.11  -0.39
     4   1    -0.08  -0.06   0.08     0.04   0.06  -0.06     0.06   0.04  -0.11
     5   1    -0.16   0.08   0.00     0.11  -0.08   0.01     0.24  -0.39   0.10
     6   6     0.17  -0.10  -0.09    -0.06   0.05   0.03     0.08   0.08  -0.11
     7   1     0.23  -0.16  -0.12    -0.09   0.06   0.05     0.09   0.02  -0.10
     8   1     0.26  -0.18  -0.20    -0.10   0.07   0.04     0.21  -0.04  -0.29
     9   1     0.08   0.08  -0.19    -0.03   0.00   0.06     0.03   0.35  -0.20
    10   6    -0.01   0.00   0.01     0.01   0.00   0.02    -0.08   0.00   0.10
    11   1     0.06  -0.16   0.09    -0.03   0.08  -0.02    -0.05   0.04   0.11
    12   6     0.00   0.10  -0.02     0.00  -0.05   0.02    -0.09   0.00   0.04
    13   7    -0.08   0.03  -0.08     0.03  -0.01   0.04    -0.06  -0.04   0.03
    14   1    -0.08  -0.04   0.07     0.03   0.01   0.00    -0.15   0.01   0.15
    15   1    -0.09   0.06  -0.15     0.04  -0.03   0.09    -0.03  -0.01  -0.02
    16   1    -0.07  -0.07  -0.09     0.00   0.04   0.05    -0.07  -0.10   0.02
    17   8     0.00   0.10   0.02     0.01  -0.06   0.00    -0.08   0.07  -0.03
    18   8    -0.06   0.15  -0.01     0.01  -0.06   0.00     0.01  -0.04   0.02
    19   1    -0.15   0.08   0.05     0.03  -0.05  -0.05     0.11   0.04  -0.11
    20   6     0.05   0.00  -0.03     0.13  -0.01  -0.03    -0.01   0.00   0.00
    21   6     0.02   0.05   0.00     0.08   0.06   0.01    -0.01   0.00   0.00
    22   6    -0.05  -0.07   0.04    -0.07  -0.10   0.03     0.00   0.01   0.00
    23   1    -0.16  -0.08   0.15    -0.25  -0.12   0.17     0.01   0.01  -0.01
    24   1    -0.02  -0.21  -0.04    -0.02  -0.31  -0.11     0.00   0.02   0.01
    25   1    -0.06  -0.10   0.04    -0.11  -0.10   0.07     0.00   0.01   0.00
    26   6    -0.03   0.05   0.05    -0.06   0.05   0.06     0.00   0.00   0.00
    27   1     0.03   0.06  -0.01     0.12   0.11  -0.02    -0.01  -0.01   0.00
    28   1    -0.04   0.11   0.12    -0.09   0.20   0.17     0.01  -0.02  -0.01
    29   1    -0.08  -0.02   0.07    -0.17  -0.06   0.09     0.01   0.01  -0.01
    30   1    -0.02   0.06   0.04    -0.04   0.02   0.04     0.01   0.00  -0.01
    31   7     0.00   0.01  -0.05    -0.07   0.03  -0.09     0.01   0.00   0.01
    32   1    -0.02   0.05  -0.02    -0.17   0.15   0.03     0.01  -0.01   0.00
    33   1     0.00   0.01  -0.05    -0.08  -0.01  -0.15     0.01   0.00   0.01
    34   6     0.04  -0.02  -0.02     0.11  -0.03  -0.02    -0.01   0.00   0.00
    35   1     0.09   0.01  -0.02     0.20   0.01   0.00    -0.01   0.00   0.00
    36   8    -0.04   0.01  -0.03    -0.07   0.02  -0.02     0.00   0.00   0.00
    37   8     0.07  -0.02   0.04     0.16  -0.04   0.12    -0.01   0.00  -0.01
    38   1    -0.06   0.00  -0.09    -0.11   0.02  -0.17     0.00   0.00   0.00
    39   1    -0.03   0.00  -0.09    -0.19  -0.04  -0.24     0.01   0.00   0.02
    40  29     0.00  -0.05   0.01    -0.04   0.01  -0.01     0.02   0.00   0.00
    41  17     0.01   0.05   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    42   8     0.01   0.00   0.00     0.02   0.01  -0.01     0.00   0.00   0.00
    43   8    -0.01   0.00   0.01    -0.01   0.00   0.01     0.00   0.00   0.00
    44   1     0.02  -0.01   0.00     0.00   0.00   0.00    -0.01  -0.01   0.01
    45   1    -0.01  -0.01   0.01     0.00   0.01   0.02     0.01  -0.01  -0.02
    46   1    -0.08  -0.05  -0.09    -0.08  -0.05  -0.02     0.01   0.00   0.01
    47   1    -0.02  -0.04  -0.08    -0.03  -0.07  -0.20     0.01   0.00   0.02
                     40                     41                     42
                      A                      A                      A
 Frequencies --    420.6127               425.9500               442.9676
 Red. masses --      1.2396                 2.0123                 1.3310
 Frc consts  --      0.1292                 0.2151                 0.1539
 IR Inten    --     29.4829                46.8098                87.6829
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
     2   6     0.01   0.00   0.01     0.00   0.00   0.00     0.01   0.01   0.00
     3   1    -0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00  -0.01
     4   1     0.00   0.02  -0.01     0.00   0.00   0.00     0.01   0.02  -0.01
     5   1    -0.01   0.00  -0.01     0.00   0.01   0.00     0.00   0.00  -0.01
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00  -0.02   0.00    -0.01   0.00   0.00     0.00  -0.01   0.00
     8   1    -0.01   0.00   0.00    -0.01   0.00   0.01    -0.01   0.00   0.00
     9   1    -0.01  -0.01   0.00     0.00  -0.01   0.01     0.00  -0.01   0.00
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.01   0.00
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.00
    13   7     0.00   0.00  -0.01     0.00   0.00   0.00    -0.02   0.01  -0.01
    14   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00  -0.01   0.01
    15   1     0.02   0.00   0.02     0.01   0.00   0.01    -0.02   0.00   0.02
    16   1    -0.02   0.01  -0.01     0.01   0.00   0.00    -0.06   0.03   0.00
    17   8     0.01   0.00  -0.02     0.01  -0.01   0.00     0.01  -0.01  -0.01
    18   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    19   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00  -0.01   0.00
    20   6     0.00   0.02  -0.02     0.00  -0.07   0.04     0.00  -0.03   0.00
    21   6     0.01   0.00  -0.03    -0.02   0.00   0.10    -0.01   0.00   0.05
    22   6     0.02  -0.03  -0.02    -0.06   0.09   0.08    -0.03   0.04   0.04
    23   1     0.00  -0.03   0.01    -0.01   0.09  -0.02    -0.02   0.03   0.01
    24   1     0.03  -0.05  -0.01    -0.11   0.16   0.03    -0.05   0.06   0.01
    25   1     0.04  -0.04  -0.04    -0.14   0.13   0.15    -0.07   0.05   0.08
    26   6    -0.02   0.00   0.02     0.05  -0.01  -0.06     0.02   0.00  -0.02
    27   1     0.01   0.00  -0.03    -0.02   0.01   0.11    -0.01   0.01   0.06
    28   1    -0.03   0.05   0.04     0.09  -0.15  -0.14     0.04  -0.06  -0.06
    29   1    -0.03  -0.06   0.05     0.07   0.18  -0.15     0.03   0.08  -0.06
    30   1    -0.03   0.02   0.04     0.08  -0.08  -0.11     0.03  -0.04  -0.05
    31   7    -0.02  -0.01  -0.01     0.07   0.03   0.03     0.03   0.01  -0.01
    32   1    -0.04  -0.01   0.01     0.12   0.04  -0.05     0.05   0.02  -0.04
    33   1    -0.03  -0.03  -0.05     0.09   0.10   0.14     0.04   0.05   0.05
    34   6     0.00   0.03   0.01     0.01  -0.07  -0.03     0.00  -0.03  -0.02
    35   1    -0.01   0.02  -0.03     0.04  -0.06   0.08     0.02  -0.03   0.02
    36   8     0.03   0.00   0.03    -0.09   0.01  -0.09    -0.03   0.01  -0.04
    37   8    -0.02   0.01   0.01     0.06  -0.02  -0.03     0.03  -0.01   0.01
    38   1     0.04   0.00   0.06    -0.13  -0.01  -0.20    -0.04   0.00  -0.06
    39   1    -0.03  -0.02   0.00     0.11   0.05  -0.01     0.05   0.02  -0.04
    40  29     0.00  -0.01   0.00    -0.01  -0.02   0.00     0.00   0.02   0.00
    41  17     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.01   0.00
    42   8     0.00  -0.03   0.01     0.00   0.04   0.00     0.02  -0.08   0.01
    43   8     0.01   0.09  -0.01     0.00   0.05   0.00     0.00  -0.01   0.00
    44   1    -0.28  -0.13   0.59    -0.17  -0.08   0.37     0.05   0.02  -0.10
    45   1     0.24  -0.27  -0.50     0.15  -0.17  -0.31    -0.05   0.05   0.10
    46   1     0.00   0.03  -0.24    -0.04  -0.06   0.29    -0.04   0.05  -0.72
    47   1    -0.03   0.10   0.20     0.03  -0.15  -0.31    -0.08   0.27   0.51
                     43                     44                     45
                      A                      A                      A
 Frequencies --    451.9197               475.1970               488.2099
 Red. masses --      2.8420                 3.0453                 2.9350
 Frc consts  --      0.3420                 0.4052                 0.4122
 IR Inten    --      3.3660                10.8050                37.2594
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.13  -0.06    -0.04  -0.10   0.08     0.01   0.01  -0.01
     2   6     0.17   0.06   0.10    -0.08  -0.06  -0.02     0.01   0.01   0.00
     3   1    -0.24  -0.05   0.00     0.01  -0.02   0.12     0.00   0.00  -0.01
     4   1     0.02   0.34  -0.23    -0.08  -0.21   0.18     0.01   0.02  -0.02
     5   1    -0.16   0.17  -0.18     0.01  -0.03   0.11     0.00   0.00  -0.01
     6   6     0.03  -0.16   0.01     0.00   0.02   0.00     0.00   0.00   0.00
     7   1     0.21  -0.42  -0.03    -0.04   0.14  -0.02     0.00  -0.01   0.00
     8   1    -0.19  -0.09  -0.04     0.15  -0.03   0.02    -0.01   0.01   0.00
     9   1    -0.12  -0.26  -0.07     0.02   0.10  -0.01     0.00   0.00   0.00
    10   6    -0.01   0.04   0.00     0.02   0.05  -0.01     0.00  -0.01   0.00
    11   1     0.19   0.05   0.08    -0.10  -0.08   0.01     0.01   0.01   0.00
    12   6    -0.10  -0.03  -0.07    -0.05   0.04  -0.03     0.01   0.00   0.01
    13   7     0.06   0.02   0.04     0.28  -0.07   0.07    -0.05   0.01  -0.02
    14   1    -0.14   0.18   0.07     0.08   0.23  -0.09    -0.01  -0.05   0.01
    15   1     0.07   0.01   0.07     0.27   0.08  -0.24    -0.05  -0.01   0.02
    16   1     0.06   0.05   0.04     0.54  -0.30   0.04    -0.09   0.04  -0.01
    17   8    -0.13   0.07  -0.01    -0.07   0.11  -0.02     0.02  -0.02   0.00
    18   8     0.05  -0.12   0.01     0.04   0.00   0.01     0.00   0.01   0.00
    19   1     0.17   0.01   0.13     0.12   0.08   0.03    -0.02  -0.01  -0.01
    20   6     0.01   0.00   0.00     0.02   0.01   0.00     0.08   0.13  -0.03
    21   6     0.01   0.00   0.01     0.04   0.00   0.03     0.22  -0.03   0.12
    22   6     0.00   0.00   0.00    -0.01   0.01   0.01    -0.05   0.01   0.02
    23   1    -0.01   0.00  -0.01    -0.03   0.00  -0.02    -0.11  -0.01  -0.12
    24   1    -0.01   0.00  -0.01    -0.02  -0.01  -0.04    -0.09  -0.03  -0.21
    25   1    -0.01   0.01   0.01    -0.06   0.04   0.05    -0.24   0.16   0.21
    26   6     0.00  -0.01   0.00    -0.01  -0.02   0.00    -0.05  -0.12   0.00
    27   1     0.01   0.00   0.01     0.05   0.00   0.03     0.23  -0.04   0.11
    28   1    -0.01   0.01  -0.01    -0.04   0.02  -0.03    -0.22   0.14  -0.11
    29   1    -0.01   0.00  -0.01    -0.04   0.00  -0.02    -0.20  -0.08  -0.07
    30   1    -0.01  -0.02   0.00    -0.02  -0.09  -0.01    -0.13  -0.47  -0.02
    31   7     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.01   0.02
    32   1     0.00   0.00   0.01     0.00   0.00   0.01    -0.01  -0.04   0.07
    33   1     0.00   0.00   0.00     0.01  -0.01  -0.02     0.04  -0.11  -0.08
    34   6     0.01   0.00   0.00     0.01   0.02  -0.01     0.03   0.13  -0.08
    35   1     0.00   0.00   0.00     0.00   0.01  -0.01    -0.06   0.09  -0.07
    36   8    -0.01   0.00   0.00    -0.02   0.00   0.00    -0.07  -0.03   0.03
    37   8     0.00   0.00   0.00    -0.01  -0.01   0.00    -0.12  -0.04  -0.07
    38   1    -0.01   0.01  -0.01     0.01   0.04  -0.04     0.14   0.24  -0.17
    39   1     0.00   0.00   0.00    -0.01  -0.01   0.00    -0.02  -0.03   0.15
    40  29     0.00   0.00   0.00    -0.04   0.01  -0.02     0.02   0.00   0.01
    41  17     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00  -0.01   0.02     0.00   0.00   0.00
    43   8     0.00  -0.01  -0.01     0.00   0.00  -0.01     0.00   0.00   0.00
    44   1    -0.01   0.01  -0.03    -0.01   0.00   0.00     0.01   0.00  -0.01
    45   1    -0.01   0.01   0.02     0.00  -0.01  -0.02     0.00   0.00   0.01
    46   1     0.01   0.00   0.03     0.03   0.04  -0.10     0.01   0.00   0.03
    47   1     0.00  -0.01  -0.02    -0.06   0.06   0.10     0.01   0.00   0.02
                     46                     47                     48
                      A                      A                      A
 Frequencies --    542.1243               571.2966               580.9227
 Red. masses --      3.5414                 3.9107                 1.1693
 Frc consts  --      0.6132                 0.7520                 0.2325
 IR Inten    --      5.7173                39.9105               197.0109
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.06  -0.12   0.08     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.07  -0.01   0.12     0.00   0.00   0.00
     3   1     0.00   0.00   0.00    -0.02  -0.10   0.04     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.06  -0.12   0.08     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.05  -0.16   0.10     0.00   0.00   0.00
     6   6     0.00   0.00   0.00    -0.02   0.04  -0.02     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.03   0.03  -0.06     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.12  -0.05  -0.10     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.09   0.22  -0.11     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.03   0.17   0.01     0.00   0.00   0.00
    11   1     0.00   0.00   0.00    -0.14  -0.03   0.19     0.00   0.00   0.00
    12   6     0.00   0.00   0.00    -0.01  -0.03  -0.10     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.02   0.25  -0.16     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.07   0.24   0.06     0.00   0.01   0.00
    15   1    -0.01   0.01  -0.02     0.09   0.26  -0.11     0.01   0.00   0.00
    16   1     0.02  -0.01   0.00    -0.11   0.21  -0.17     0.00   0.01   0.00
    17   8     0.00   0.00   0.00    -0.02  -0.18   0.02     0.00   0.00   0.00
    18   8     0.00   0.00   0.00     0.09  -0.13   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.15   0.01   0.51     0.00   0.00   0.01
    20   6     0.04   0.04   0.14     0.00   0.00   0.00    -0.02  -0.01   0.00
    21   6     0.05   0.03  -0.10     0.00   0.00   0.00    -0.06  -0.01  -0.01
    22   6     0.10  -0.06  -0.14     0.00   0.00   0.00    -0.01  -0.01   0.01
    23   1     0.10  -0.06  -0.07     0.00   0.00   0.00     0.04   0.00   0.03
    24   1     0.12  -0.07  -0.07     0.00   0.00   0.00    -0.01   0.01   0.06
    25   1     0.16  -0.10  -0.21     0.00   0.00   0.00     0.06  -0.01  -0.06
    26   6     0.00   0.05   0.02     0.00   0.00   0.00     0.00   0.01   0.00
    27   1     0.13   0.07  -0.17     0.00   0.00   0.00    -0.05  -0.01  -0.02
    28   1    -0.03   0.17   0.10     0.00   0.00   0.00     0.04  -0.06   0.02
    29   1    -0.03  -0.12   0.10     0.00   0.00   0.00     0.04   0.01   0.01
    30   1    -0.03   0.12   0.07     0.00   0.00   0.00     0.02   0.08   0.00
    31   7    -0.04   0.03   0.27     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.06  -0.05   0.32     0.00   0.00   0.00     0.02  -0.01  -0.03
    33   1    -0.07  -0.03   0.17     0.00   0.00   0.00     0.01   0.00   0.01
    34   6     0.01  -0.08  -0.02     0.00   0.00   0.00     0.02   0.02  -0.01
    35   1     0.11   0.06   0.25     0.01   0.00   0.00    -0.03  -0.02   0.01
    36   8    -0.14   0.03  -0.10     0.00   0.01   0.00    -0.01  -0.05   0.04
    37   8     0.02  -0.04  -0.10     0.00   0.00   0.00     0.03   0.02   0.00
    38   1    -0.14   0.10  -0.35    -0.05  -0.06   0.04     0.54   0.66  -0.48
    39   1    -0.03   0.04   0.36     0.00   0.00  -0.01     0.01   0.00   0.00
    40  29     0.00   0.00   0.00     0.01   0.01   0.01     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.01  -0.01   0.01     0.00   0.01   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    45   1    -0.01   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    46   1    -0.05  -0.01  -0.17    -0.01  -0.01   0.03     0.00   0.00   0.01
    47   1    -0.02   0.03   0.06     0.01  -0.02  -0.03     0.00   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --    611.4507               633.8707               693.0736
 Red. masses --      1.2719                 1.5555                 4.5194
 Frc consts  --      0.2802                 0.3682                 1.2790
 IR Inten    --    116.1464                67.2792                12.2206
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01  -0.01    -0.01  -0.02   0.01     0.00   0.00   0.00
     2   6     0.00   0.02   0.03    -0.01   0.02   0.04     0.00   0.00   0.00
     3   1     0.03   0.01  -0.05     0.00  -0.03  -0.02     0.00   0.00   0.00
     4   1     0.03   0.04  -0.05     0.01   0.01  -0.02     0.00   0.00   0.00
     5   1     0.00  -0.06   0.00    -0.02  -0.07   0.01     0.00   0.00   0.00
     6   6    -0.02   0.02   0.00    -0.03   0.01   0.01     0.00   0.00   0.00
     7   1    -0.01   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     8   1    -0.03   0.03  -0.01     0.01  -0.01  -0.01     0.00   0.00   0.00
     9   1    -0.03   0.03  -0.01    -0.06   0.03  -0.01     0.00   0.00   0.00
    10   6    -0.01  -0.03   0.01     0.02  -0.03   0.01     0.00   0.00   0.00
    11   1     0.00   0.04   0.02    -0.03   0.02   0.06     0.00   0.00   0.00
    12   6     0.04   0.01  -0.06     0.00   0.00   0.00     0.00  -0.01   0.00
    13   7    -0.02  -0.05   0.06     0.09  -0.09  -0.13     0.00   0.01   0.01
    14   1    -0.05  -0.01   0.03    -0.01  -0.04   0.04     0.00   0.01   0.00
    15   1    -0.10  -0.03  -0.07     0.49  -0.21   0.51    -0.03   0.02  -0.04
    16   1     0.11  -0.13   0.05    -0.48   0.35  -0.08     0.04  -0.03   0.01
    17   8     0.02   0.01   0.00     0.00   0.05  -0.01     0.00   0.00   0.00
    18   8     0.01   0.03  -0.06    -0.01   0.02  -0.02     0.00  -0.01   0.00
    19   1    -0.28  -0.09   0.91    -0.10  -0.03   0.15     0.00  -0.01  -0.01
    20   6     0.00   0.00   0.00     0.00   0.01   0.00    -0.12   0.24  -0.09
    21   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.11  -0.04  -0.01
    22   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.01
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.09   0.02  -0.03
    24   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.14   0.18
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.08  -0.01  -0.07
    26   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.10   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.14  -0.11   0.00
    28   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.12   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.12   0.02
    30   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.04   0.03
    31   7     0.00   0.00   0.00     0.00   0.00   0.01    -0.01   0.04   0.11
    32   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.11  -0.18  -0.04
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.11  -0.14   0.01
    34   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.08   0.11  -0.20
    35   1     0.00   0.00   0.00    -0.01   0.01   0.00    -0.20   0.22  -0.07
    36   8     0.00   0.00   0.00     0.00  -0.01  -0.01     0.02  -0.14  -0.12
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.14  -0.03   0.21
    38   1     0.00   0.00   0.00     0.00  -0.01   0.00    -0.05  -0.29   0.14
    39   1     0.00   0.00   0.00     0.00   0.00   0.02     0.00   0.05   0.54
    40  29     0.00   0.00   0.00    -0.01   0.01   0.01    -0.01   0.00  -0.01
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00    -0.01   0.00   0.01    -0.01   0.00  -0.01
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.01  -0.02     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.01   0.01   0.02     0.00   0.00   0.00
    46   1     0.01   0.00  -0.01    -0.03  -0.01   0.01     0.03   0.01   0.06
    47   1     0.00   0.01   0.01     0.01  -0.01   0.00     0.01   0.00  -0.01
                     52                     53                     54
                      A                      A                      A
 Frequencies --    737.6624               760.2346               782.2617
 Red. masses --      4.4530                 3.6519                 3.6655
 Frc consts  --      1.4276                 1.2436                 1.3216
 IR Inten    --     84.2473               100.6005                 3.0473
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.01     0.02   0.04  -0.05     0.00   0.00   0.00
     2   6     0.00  -0.02  -0.08    -0.01  -0.04  -0.14     0.00   0.00   0.00
     3   1     0.01   0.04   0.05     0.02   0.10   0.08     0.00   0.00   0.00
     4   1    -0.07  -0.10   0.10    -0.08  -0.09   0.12     0.00   0.00   0.00
     5   1     0.08   0.12   0.02     0.13   0.28  -0.03     0.00  -0.01   0.00
     6   6     0.00   0.00  -0.01     0.08  -0.09   0.00     0.00   0.00   0.00
     7   1    -0.11   0.11   0.05    -0.02   0.03   0.04     0.00   0.00   0.00
     8   1    -0.01   0.03   0.07     0.11  -0.08   0.08     0.00   0.00   0.00
     9   1     0.14  -0.07   0.09     0.21  -0.16   0.09     0.00   0.00   0.00
    10   6     0.19  -0.02   0.13    -0.04   0.05   0.09     0.00   0.00   0.00
    11   1    -0.14  -0.01   0.03    -0.05  -0.07  -0.09     0.00   0.00   0.00
    12   6     0.01  -0.16   0.17    -0.16   0.08   0.28     0.00   0.00   0.00
    13   7     0.01   0.18  -0.05     0.00  -0.01  -0.02     0.00   0.00   0.00
    14   1     0.28  -0.12   0.08     0.10  -0.10   0.02     0.00   0.00   0.00
    15   1    -0.18   0.15  -0.16     0.15   0.03   0.05     0.01  -0.01   0.01
    16   1    -0.08   0.03  -0.08    -0.16  -0.03  -0.03    -0.01   0.01   0.00
    17   8    -0.01   0.24  -0.04    -0.07  -0.13  -0.11     0.00   0.00   0.00
    18   8    -0.11  -0.17  -0.10     0.10   0.07  -0.08     0.00   0.00   0.00
    19   1    -0.43  -0.43   0.18     0.22   0.28   0.56     0.01   0.01   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.14   0.06   0.02
    21   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.19  -0.04  -0.05
    22   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.03   0.05
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.09   0.06   0.09
    24   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.19   0.39
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.17  -0.05  -0.15
    26   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.11   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.09   0.05  -0.14
    28   1     0.00   0.00   0.00     0.00   0.00   0.00     0.14  -0.38   0.09
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.14  -0.11   0.05
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.08   0.20  -0.01
    31   7     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.00  -0.03
    32   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.08   0.02   0.14
    33   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.09  -0.21
    34   6     0.00   0.00   0.00     0.00   0.00   0.00     0.23   0.11  -0.01
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.12   0.06  -0.04
    36   8     0.00   0.00   0.01     0.00   0.00   0.00    -0.07   0.10   0.13
    37   8     0.00   0.00  -0.01     0.00   0.00   0.00    -0.03  -0.14  -0.12
    38   1    -0.01   0.00   0.00     0.00   0.00   0.00    -0.34  -0.13  -0.04
    39   1     0.00   0.00  -0.01     0.00   0.00   0.00    -0.07  -0.05  -0.04
    40  29     0.00  -0.02   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.01     0.00   0.00   0.00    -0.02  -0.01  -0.05
    47   1     0.00  -0.01  -0.01     0.00   0.00   0.00    -0.01   0.01   0.02
                     55                     56                     57
                      A                      A                      A
 Frequencies --    839.2917               886.3771               918.4618
 Red. masses --      3.3970                 2.4125                 2.7562
 Frc consts  --      1.4098                 1.1167                 1.3699
 IR Inten    --     12.9761                 3.5884                 7.6898
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.03  -0.10   0.08     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.08   0.05   0.06     0.00   0.00   0.00
     3   1     0.00   0.00   0.00    -0.16  -0.28   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.06   0.12  -0.13     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.18  -0.25   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00    -0.04   0.09   0.02     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.18  -0.20  -0.04     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.19   0.09  -0.16     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.29   0.14  -0.14     0.00   0.00   0.00
    10   6     0.00   0.00   0.00    -0.03  -0.04  -0.18     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.34   0.01  -0.14     0.00   0.00   0.00
    12   6     0.00   0.00   0.00    -0.04  -0.01   0.21     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.02   0.03   0.01     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.13  -0.17  -0.27     0.00   0.00   0.00
    15   1     0.00   0.00   0.00    -0.12  -0.05   0.03     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.27   0.18   0.05     0.00   0.00   0.00
    17   8     0.00   0.00   0.00     0.02   0.00  -0.05     0.00   0.00   0.00
    18   8     0.00   0.00   0.00     0.01   0.01  -0.05     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.04  -0.02   0.05     0.00   0.00   0.00
    20   6    -0.05  -0.20   0.04     0.00   0.00   0.00     0.18  -0.10   0.02
    21   6     0.02  -0.05   0.07     0.00   0.00   0.00    -0.01   0.04  -0.07
    22   6     0.04  -0.06  -0.08     0.00   0.00   0.00    -0.04   0.06   0.06
    23   1     0.03  -0.07  -0.18     0.00   0.00   0.00    -0.06   0.08   0.24
    24   1     0.03  -0.05  -0.12     0.00   0.00   0.00     0.01  -0.03   0.11
    25   1    -0.01  -0.01  -0.03     0.00   0.00   0.00     0.04  -0.05  -0.03
    26   6    -0.04   0.18   0.00     0.00   0.00   0.00    -0.01  -0.10  -0.02
    27   1     0.07   0.05   0.03     0.00   0.00   0.00     0.14   0.25  -0.18
    28   1     0.03   0.03  -0.04     0.00   0.00   0.00     0.10  -0.21   0.11
    29   1     0.00   0.36  -0.07     0.00   0.00   0.00     0.13  -0.23   0.09
    30   1     0.03   0.20  -0.07     0.00   0.00   0.00     0.04   0.20   0.01
    31   7    -0.01  -0.02   0.05     0.00   0.00   0.00     0.03   0.00   0.07
    32   1     0.05   0.12  -0.08     0.00   0.00   0.00    -0.18   0.22   0.37
    33   1    -0.04   0.23   0.34     0.00   0.00   0.00    -0.15   0.10  -0.01
    34   6     0.15   0.23  -0.16     0.00   0.00   0.00    -0.10   0.09  -0.09
    35   1    -0.40  -0.28  -0.02     0.00   0.00   0.00     0.21  -0.10   0.00
    36   8    -0.02  -0.04   0.03     0.00   0.00   0.00     0.01  -0.09  -0.10
    37   8    -0.05  -0.06   0.04     0.00   0.00   0.00    -0.09   0.09   0.07
    38   1    -0.08  -0.12   0.12     0.00   0.00   0.00     0.16  -0.01   0.19
    39   1     0.09   0.03  -0.23     0.00   0.00   0.00    -0.06  -0.06  -0.32
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.01   0.00   0.01     0.01   0.00   0.00     0.01   0.00   0.03
    47   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.01   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --    928.3784               969.9376               973.4435
 Red. masses --      2.7715                 1.9750                 1.2687
 Frc consts  --      1.4074                 1.0947                 0.7083
 IR Inten    --      6.6689                 6.6676                 3.2461
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.11   0.03     0.00   0.00   0.00     0.03   0.03   0.06
     2   6     0.15  -0.01  -0.04     0.00   0.00   0.00    -0.04   0.00   0.03
     3   1    -0.20  -0.26   0.13     0.00   0.00   0.00    -0.12  -0.20  -0.10
     4   1    -0.09  -0.02   0.04     0.00   0.00   0.00     0.16   0.37  -0.25
     5   1    -0.01   0.09  -0.04     0.00   0.00   0.00    -0.20  -0.19  -0.05
     6   6    -0.08   0.14  -0.07     0.00   0.00   0.00    -0.02  -0.08  -0.02
     7   1    -0.20   0.08   0.07     0.00   0.00   0.00    -0.22   0.35  -0.04
     8   1    -0.41   0.31   0.01     0.00   0.00   0.00     0.34  -0.15   0.18
     9   1     0.07  -0.14   0.09     0.00   0.00   0.00     0.21   0.06   0.09
    10   6     0.21  -0.06   0.09     0.00   0.00   0.00     0.05  -0.05  -0.03
    11   1     0.05   0.02   0.03     0.00   0.00   0.00    -0.11   0.38  -0.11
    12   6    -0.06   0.05  -0.08     0.00   0.00   0.00    -0.02   0.01   0.00
    13   7    -0.02  -0.03   0.01     0.00   0.00   0.00     0.01   0.02   0.00
    14   1     0.12  -0.09   0.17     0.00   0.00   0.00     0.10  -0.09  -0.05
    15   1    -0.30  -0.15  -0.02     0.00   0.00   0.00    -0.10  -0.03  -0.02
    16   1    -0.22  -0.06  -0.01     0.00   0.00   0.00     0.02   0.05   0.00
    17   8    -0.11  -0.03  -0.01     0.00   0.00   0.00    -0.03  -0.01  -0.01
    18   8     0.02   0.05   0.02     0.00   0.00   0.00     0.00   0.01   0.00
    19   1     0.24   0.26   0.05     0.00   0.00   0.00     0.06   0.07   0.01
    20   6     0.00   0.00   0.00     0.11   0.07   0.04     0.00   0.00   0.00
    21   6     0.00   0.00   0.00    -0.08  -0.06   0.12     0.00   0.00   0.00
    22   6     0.00   0.00   0.00    -0.01  -0.08  -0.09     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.19  -0.07  -0.22     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.01   0.10   0.18     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.16  -0.06  -0.22     0.00   0.00   0.00
    26   6     0.00   0.00   0.00    -0.04   0.08   0.08     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00  -0.22   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.01  -0.16  -0.15     0.00   0.00   0.00
    29   1     0.00   0.00   0.00    -0.08   0.54  -0.17     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.08  -0.18  -0.11     0.00   0.00   0.00
    31   7     0.00   0.00   0.00     0.05   0.01  -0.04     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.11   0.03   0.21     0.00   0.00   0.00
    33   1     0.00   0.00   0.00    -0.01  -0.13  -0.30     0.00   0.00   0.00
    34   6     0.00   0.00   0.00    -0.06  -0.02   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.19   0.08   0.06     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00  -0.02  -0.05     0.00   0.00   0.00
    37   8     0.00   0.00   0.00    -0.02   0.04   0.02     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.05   0.00   0.06     0.00   0.00   0.00
    39   1     0.00   0.00   0.00    -0.10  -0.07  -0.05     0.00   0.00   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --    982.6958               990.3141              1011.0226
 Red. masses --      1.2445                 1.6430                 1.3902
 Frc consts  --      0.7081                 0.9494                 0.8372
 IR Inten    --      4.9906                 4.2238                 1.1121
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.09   0.06   0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.09   0.05   0.04     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.36   0.39  -0.23     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.11  -0.21   0.01     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.02  -0.43   0.20     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.09  -0.03   0.02     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.14  -0.25   0.08     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.15   0.05  -0.03     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.04  -0.17   0.02     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.10  -0.08  -0.04     0.00   0.00   0.00
    11   1     0.00   0.00   0.00    -0.06  -0.08   0.08     0.00   0.00   0.00
    12   6     0.00   0.00   0.00    -0.03   0.02  -0.02     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.02   0.02  -0.01     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.18  -0.15  -0.08     0.00   0.00   0.00
    15   1     0.00   0.00   0.00    -0.25  -0.11  -0.02     0.00   0.00   0.00
    16   1     0.00   0.00   0.00    -0.01   0.09   0.00     0.00   0.00   0.00
    17   8     0.00   0.00   0.00    -0.05  -0.01  -0.01     0.00   0.00   0.00
    18   8     0.00   0.00   0.00     0.01   0.03   0.01     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.10   0.12   0.02     0.00   0.00   0.00
    20   6    -0.03  -0.03  -0.01     0.00   0.00   0.00     0.00  -0.01   0.03
    21   6     0.01   0.05  -0.02     0.00   0.00   0.00     0.03  -0.06  -0.05
    22   6    -0.03   0.08  -0.04     0.00   0.00   0.00    -0.09  -0.02   0.07
    23   1    -0.08   0.12   0.51     0.00   0.00   0.00     0.20   0.01  -0.07
    24   1     0.11  -0.18   0.06     0.00   0.00   0.00    -0.10   0.27   0.49
    25   1     0.16  -0.31  -0.28     0.00   0.00   0.00     0.17   0.06  -0.13
    26   6     0.03  -0.04   0.06     0.00   0.00   0.00     0.07   0.07  -0.04
    27   1     0.11  -0.26  -0.19     0.00   0.00   0.00     0.12  -0.25  -0.18
    28   1    -0.06  -0.03  -0.16     0.00   0.00   0.00    -0.16   0.55  -0.03
    29   1    -0.11   0.24  -0.13     0.00   0.00   0.00    -0.15  -0.20   0.03
    30   1     0.05  -0.42  -0.07     0.00   0.00   0.00    -0.13  -0.12   0.10
    31   7    -0.02  -0.01   0.02     0.00   0.00   0.00     0.00  -0.01  -0.01
    32   1     0.03   0.02  -0.06     0.00   0.00   0.00     0.00   0.02  -0.01
    33   1    -0.01   0.07   0.13     0.00   0.00   0.00    -0.02   0.03   0.03
    34   6     0.02   0.01   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
    35   1    -0.02  -0.03  -0.06     0.00   0.00   0.00     0.00  -0.01   0.01
    36   8     0.00   0.01   0.01     0.00   0.00   0.00     0.00  -0.01  -0.01
    37   8     0.00  -0.01   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    38   1    -0.01   0.00  -0.01     0.00   0.00   0.00     0.00  -0.01   0.02
    39   1     0.04   0.02  -0.04     0.00   0.00   0.00     0.01  -0.01  -0.08
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1016.7851              1069.1535              1102.0501
 Red. masses --      1.6743                 2.5526                 1.5066
 Frc consts  --      1.0199                 1.7191                 1.0780
 IR Inten    --      1.5872                32.3450                28.6767
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.07   0.07  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.04  -0.09   0.07     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.09   0.10     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.06   0.03   0.06     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.15   0.35  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
     6   6    -0.09   0.01   0.09     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.16   0.02  -0.15     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.27  -0.22  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.38   0.46  -0.20     0.00   0.00   0.00     0.00   0.00   0.00
    10   6     0.10  -0.05  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    11   1    -0.01  -0.26   0.13     0.00   0.00   0.00     0.00   0.00   0.00
    12   6    -0.02   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.16  -0.12  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    15   1    -0.20  -0.09  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    16   1    -0.01   0.05   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   8    -0.04   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    18   8     0.01   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.08   0.09   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.05   0.04   0.28    -0.01   0.06   0.03
    21   6     0.00   0.00   0.00     0.05   0.04   0.02    -0.04   0.11   0.07
    22   6     0.00   0.00   0.00    -0.01   0.02  -0.03     0.00  -0.07  -0.06
    23   1     0.00   0.00   0.00     0.03   0.04   0.12     0.13  -0.07  -0.24
    24   1     0.00   0.00   0.00     0.05  -0.03   0.07    -0.04   0.10   0.07
    25   1     0.00   0.00   0.00     0.10  -0.09  -0.15     0.08   0.04  -0.10
    26   6     0.00   0.00   0.00    -0.02  -0.04  -0.02     0.03  -0.07   0.01
    27   1     0.00   0.00   0.00     0.28   0.28  -0.17    -0.06   0.18   0.10
    28   1     0.00   0.00   0.00     0.06  -0.11   0.08    -0.02   0.03   0.02
    29   1     0.00   0.00   0.00     0.08  -0.09   0.04    -0.01  -0.13   0.02
    30   1     0.00   0.00   0.00     0.02   0.13   0.00    -0.02  -0.13   0.04
    31   7     0.00   0.00   0.00    -0.01  -0.05  -0.18    -0.03  -0.08   0.01
    32   1     0.00   0.00   0.00     0.14  -0.22  -0.38     0.08   0.15  -0.22
    33   1     0.00   0.00   0.00     0.16  -0.15  -0.12    -0.08   0.29   0.43
    34   6     0.00   0.00   0.00     0.01   0.04  -0.02     0.00   0.00  -0.01
    35   1     0.00   0.00   0.00    -0.11   0.04   0.49     0.37   0.13  -0.26
    36   8     0.00   0.00   0.00    -0.02  -0.03  -0.05     0.00   0.00   0.00
    37   8     0.00   0.00   0.00    -0.02   0.01   0.02     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.02  -0.02   0.05     0.01   0.01   0.02
    39   1     0.00   0.00   0.00     0.06   0.00   0.14     0.19   0.04  -0.37
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1108.8484              1135.9472              1144.5819
 Red. masses --      4.3870                 1.2878                 1.6150
 Frc consts  --      3.1781                 0.9791                 1.2466
 IR Inten    --     65.6204                21.7645                40.4275
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.07   0.01     0.00  -0.03  -0.06     0.00   0.00   0.00
     2   6    -0.03   0.14  -0.01     0.02   0.04   0.09     0.00   0.00   0.00
     3   1    -0.06  -0.07   0.07     0.00   0.07   0.13     0.00   0.00   0.00
     4   1    -0.10  -0.12   0.09    -0.15  -0.17   0.15     0.00   0.00   0.00
     5   1    -0.01  -0.01   0.03     0.15   0.20   0.00     0.00   0.00   0.00
     6   6     0.03  -0.07   0.06     0.00  -0.02  -0.05     0.00   0.00   0.00
     7   1     0.14  -0.04  -0.05    -0.17   0.14   0.03     0.00   0.00   0.00
     8   1     0.21  -0.16   0.00     0.02   0.04   0.12     0.00   0.00   0.00
     9   1    -0.05   0.15  -0.04     0.19  -0.08   0.09     0.00   0.00   0.00
    10   6     0.24   0.30  -0.10     0.02  -0.03  -0.07     0.00   0.00   0.00
    11   1    -0.19   0.27   0.07    -0.25   0.07   0.30     0.00   0.00   0.00
    12   6    -0.01   0.01   0.04    -0.01   0.00   0.03     0.00   0.00   0.00
    13   7    -0.19  -0.22   0.02    -0.02   0.00  -0.02     0.00   0.00   0.00
    14   1     0.33   0.42  -0.21    -0.29  -0.14   0.19     0.00   0.00   0.00
    15   1    -0.05  -0.21   0.10    -0.02  -0.10   0.16     0.00   0.00   0.00
    16   1    -0.02  -0.19   0.05     0.53   0.29   0.07     0.00   0.00   0.00
    17   8     0.02   0.02   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    18   8    -0.02  -0.06  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.05   0.00   0.00     0.01   0.01  -0.01     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.08   0.04   0.12
    21   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.08   0.00  -0.01
    22   6     0.00   0.00   0.00     0.00   0.00   0.00     0.06   0.03  -0.01
    23   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.16   0.01   0.07
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.06  -0.13  -0.30
    25   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.12  -0.04   0.12
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.07   0.00  -0.01
    27   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.27  -0.11   0.16
    28   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.10   0.29  -0.05
    29   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.12  -0.14   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.08  -0.17   0.08
    31   7     0.00   0.00   0.00     0.00   0.00   0.00     0.10  -0.03  -0.02
    32   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.17   0.17   0.37
    33   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.14  -0.01  -0.27
    34   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.03  -0.01
    35   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.10   0.03  -0.06
    36   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.02  -0.02
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.01
    38   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.04  -0.12
    39   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.11  -0.15  -0.37
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    47   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1167.7640              1182.8226              1192.2935
 Red. masses --      1.3085                 1.5319                 2.2288
 Frc consts  --      1.0514                 1.2627                 1.8668
 IR Inten    --    276.1894                15.8289                 5.9038
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.03   0.03     0.00   0.00   0.00     0.01  -0.12  -0.02
     2   6     0.00  -0.05  -0.02     0.00   0.00   0.00    -0.06   0.20  -0.10
     3   1     0.04   0.02  -0.09     0.00   0.00   0.00    -0.18  -0.20   0.18
     4   1     0.10   0.07  -0.08     0.00   0.00   0.00    -0.21  -0.11   0.14
     5   1    -0.06  -0.13   0.02     0.00   0.00   0.00     0.03   0.20  -0.09
     6   6    -0.02   0.03   0.01     0.00   0.00   0.00     0.06  -0.04   0.10
     7   1     0.02  -0.04   0.01     0.00   0.00   0.00     0.31  -0.21  -0.04
     8   1    -0.02   0.00  -0.05     0.00   0.00   0.00     0.15  -0.16  -0.10
     9   1    -0.07  -0.02  -0.01     0.00   0.00   0.00    -0.15   0.11  -0.07
    10   6     0.06  -0.01   0.04     0.00   0.00   0.00    -0.02  -0.10   0.08
    11   1     0.08  -0.11  -0.06     0.00   0.00   0.00    -0.05   0.43  -0.22
    12   6     0.00   0.01  -0.03     0.00   0.00   0.00     0.02  -0.01  -0.08
    13   7    -0.11   0.00  -0.02     0.00   0.00   0.00     0.01   0.04   0.00
    14   1     0.16  -0.23   0.01     0.00   0.00   0.00     0.09  -0.37   0.05
    15   1     0.66   0.27   0.18     0.00   0.00   0.00     0.07   0.05   0.03
    16   1     0.51  -0.06   0.03     0.00   0.00   0.00     0.14   0.08   0.01
    17   8    -0.03   0.00   0.00     0.00   0.00   0.00    -0.03   0.00   0.01
    18   8    -0.01  -0.01   0.00     0.00   0.00   0.00     0.01   0.02   0.01
    19   1     0.07   0.07   0.02     0.00   0.00   0.00     0.00   0.02   0.01
    20   6     0.00   0.00   0.00     0.06  -0.11   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00    -0.11   0.03   0.00     0.00   0.00   0.00
    22   6     0.00   0.00   0.00     0.04   0.00  -0.01     0.00   0.00   0.00
    23   1     0.00   0.00   0.00    -0.07  -0.03  -0.07     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.01  -0.04  -0.18     0.00   0.00   0.00
    25   1     0.00   0.00   0.00    -0.08   0.02   0.09     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.08  -0.01   0.01     0.00   0.00   0.00
    27   1     0.00   0.00   0.00    -0.23  -0.04   0.11     0.00   0.00   0.00
    28   1     0.00   0.00   0.00    -0.09   0.24  -0.09     0.00   0.00   0.00
    29   1     0.00   0.00   0.00    -0.15  -0.09  -0.02     0.00   0.00   0.00
    30   1     0.00   0.00   0.00    -0.06  -0.25   0.07     0.00   0.00   0.00
    31   7     0.00   0.00   0.00    -0.04   0.05  -0.02     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.09  -0.20  -0.18     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.14  -0.13  -0.03     0.00   0.00   0.00
    34   6     0.00   0.00   0.00     0.01   0.05  -0.05     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.49   0.00   0.29     0.00   0.00   0.00
    36   8     0.00   0.00   0.00    -0.01   0.00   0.01     0.00   0.00   0.00
    37   8     0.00   0.00   0.00    -0.03   0.00   0.01     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.09   0.06   0.21     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.08   0.38     0.00   0.00   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.01   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    47   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1232.8785              1233.1344              1254.4331
 Red. masses --      1.7756                 1.8784                 1.8643
 Frc consts  --      1.5901                 1.6829                 1.7285
 IR Inten    --     19.2926                16.1226                 1.8912
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.12   0.00  -0.01    -0.01   0.00   0.00     0.00   0.00   0.00
     2   6     0.18   0.04  -0.05     0.02   0.00  -0.01     0.00   0.00   0.00
     3   1     0.19   0.25  -0.12     0.02   0.02  -0.01     0.00   0.00   0.00
     4   1     0.04  -0.35   0.08     0.00  -0.03   0.01     0.00   0.00   0.00
     5   1     0.04  -0.27   0.19     0.00  -0.03   0.02     0.00   0.00   0.00
     6   6    -0.10  -0.06   0.02    -0.01  -0.01   0.00     0.00   0.00   0.00
     7   1    -0.08   0.30  -0.17    -0.01   0.03  -0.02     0.00   0.00   0.00
     8   1     0.31  -0.21   0.05     0.03  -0.02   0.00     0.00   0.00   0.00
     9   1    -0.05   0.33  -0.04    -0.01   0.03   0.00     0.00   0.00   0.00
    10   6     0.00  -0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.27   0.08  -0.15     0.03   0.01  -0.01     0.00   0.00   0.00
    12   6     0.00  -0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.20   0.04   0.17    -0.02   0.00   0.02     0.00   0.00   0.00
    15   1     0.02   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1    -0.02  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   8    -0.02   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   8     0.02   0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    19   1    -0.08  -0.07  -0.02    -0.01  -0.01   0.00     0.00   0.00   0.00
    20   6     0.00   0.01   0.01    -0.05  -0.09  -0.06     0.06   0.06  -0.01
    21   6     0.00  -0.01  -0.01     0.02   0.10   0.16    -0.02  -0.14   0.14
    22   6     0.01   0.00   0.01    -0.07  -0.02  -0.10     0.01   0.09  -0.06
    23   1    -0.01   0.00   0.00     0.16   0.02   0.03    -0.12   0.09   0.32
    24   1     0.00   0.00  -0.02     0.02  -0.01   0.18     0.14  -0.24  -0.10
    25   1    -0.02   0.01   0.03     0.22  -0.16  -0.37     0.00  -0.27  -0.13
    26   6     0.00   0.00   0.00     0.04  -0.04  -0.05    -0.03   0.04  -0.11
    27   1     0.00  -0.03  -0.02    -0.04   0.36   0.26    -0.04  -0.36   0.13
    28   1     0.00  -0.01  -0.01     0.01   0.13   0.10     0.03   0.14   0.19
    29   1     0.00   0.03  -0.01     0.03  -0.29   0.08     0.09  -0.24   0.08
    30   1     0.01   0.00  -0.01    -0.08   0.01   0.09    -0.13   0.40   0.09
    31   7     0.00  -0.01   0.00     0.05   0.06   0.01    -0.03  -0.02   0.00
    32   1     0.01   0.00  -0.02    -0.09  -0.05   0.25     0.05   0.03  -0.12
    33   1     0.00   0.01   0.03     0.02  -0.14  -0.30     0.01   0.07   0.16
    34   6     0.00   0.00   0.00    -0.02  -0.02  -0.02    -0.02  -0.01  -0.01
    35   1     0.02   0.01   0.00    -0.25  -0.13  -0.02     0.24   0.10  -0.01
    36   8     0.00   0.00   0.00     0.00   0.02   0.03    -0.01   0.01   0.00
    37   8     0.00   0.00   0.00     0.02  -0.01  -0.01     0.01   0.00  -0.01
    38   1     0.00   0.00  -0.01     0.00   0.01   0.05     0.08   0.06   0.15
    39   1     0.01   0.00  -0.01    -0.15  -0.05   0.16     0.09   0.04  -0.05
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1269.4044              1279.6969              1292.7770
 Red. masses --      1.8931                 1.4152                 1.4070
 Frc consts  --      1.7973                 1.3654                 1.3854
 IR Inten    --    220.3293                89.9455                 1.8744
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.01  -0.02     0.00   0.00   0.00    -0.01  -0.02  -0.06
     2   6     0.03   0.02   0.01     0.00   0.00   0.00     0.02   0.05   0.13
     3   1     0.03   0.05   0.00     0.00   0.00   0.00     0.01   0.08   0.13
     4   1    -0.02  -0.08   0.04     0.00   0.00   0.00    -0.12  -0.14   0.11
     5   1     0.03   0.00   0.02     0.00   0.00   0.00     0.13   0.12   0.02
     6   6    -0.02  -0.01  -0.01     0.00   0.00   0.00    -0.02  -0.02  -0.05
     7   1    -0.03   0.06  -0.03     0.00   0.00   0.00    -0.15   0.07   0.03
     8   1     0.05  -0.03   0.03     0.00   0.00   0.00     0.05   0.03   0.14
     9   1     0.03   0.04   0.01     0.00   0.00   0.00     0.15  -0.05   0.07
    10   6    -0.03  -0.01   0.00     0.00   0.00   0.00    -0.02  -0.04  -0.05
    11   1     0.13   0.02  -0.08     0.01   0.00   0.00     0.14   0.06   0.04
    12   6     0.00   0.09  -0.01     0.00   0.00   0.00     0.00   0.00  -0.01
    13   7     0.03   0.00   0.01     0.00   0.00   0.00    -0.02   0.02   0.04
    14   1     0.03  -0.24   0.01     0.01   0.00   0.00     0.46  -0.09  -0.41
    15   1    -0.03   0.00  -0.03     0.01   0.00   0.00     0.31   0.26  -0.11
    16   1    -0.08  -0.01   0.00     0.00   0.00   0.00    -0.31  -0.29  -0.04
    17   8     0.11   0.03   0.03     0.00   0.00   0.00    -0.02   0.00  -0.01
    18   8    -0.14  -0.12  -0.04     0.00   0.00   0.00     0.02   0.01   0.01
    19   1     0.62   0.63   0.21     0.01   0.01   0.00    -0.07  -0.07  -0.02
    20   6     0.00   0.00   0.00    -0.06   0.02   0.01     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.03   0.01  -0.03     0.00   0.00   0.00
    22   6     0.00   0.00   0.00    -0.01  -0.01   0.02     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.04   0.00  -0.03     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.01  -0.01  -0.01     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.01   0.06   0.02     0.00   0.00   0.00
    26   6     0.00   0.00   0.00    -0.02   0.00   0.02     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.03  -0.01  -0.04     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.01  -0.07  -0.02     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.02   0.06  -0.01     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.04   0.00  -0.04     0.00   0.00   0.00
    31   7     0.00   0.00   0.00     0.03  -0.02   0.01     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.04   0.06   0.11     0.00   0.00   0.00
    33   1     0.00   0.00   0.00    -0.06   0.02  -0.05     0.00   0.00   0.00
    34   6     0.00   0.00   0.00    -0.04  -0.02  -0.07     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.04   0.05   0.12     0.00   0.00   0.00
    36   8     0.00   0.00   0.00    -0.06   0.06   0.02     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.07  -0.07  -0.03     0.00   0.00   0.00
    38   1    -0.01  -0.01  -0.02     0.38   0.30   0.80     0.00   0.00  -0.01
    39   1     0.00   0.00   0.00    -0.03  -0.05  -0.12     0.00   0.00   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.01   0.01   0.02     0.00   0.00   0.00
    47   1     0.00   0.00   0.00     0.01  -0.01  -0.01     0.00   0.00   0.00
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1349.5303              1369.1925              1399.2571
 Red. masses --      1.5556                 1.4486                 2.0418
 Frc consts  --      1.6692                 1.6000                 2.3554
 IR Inten    --     53.1531                 5.0548               323.8717
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01  -0.01   0.01     0.00  -0.01  -0.01
     2   6     0.00   0.00   0.00     0.00   0.01   0.01    -0.02   0.01   0.01
     3   1     0.00   0.00   0.00     0.03   0.02  -0.01     0.00   0.01   0.03
     4   1     0.00   0.00   0.00     0.02   0.03  -0.03    -0.03   0.01   0.01
     5   1     0.00   0.00   0.00     0.00   0.03   0.00     0.01   0.01  -0.01
     6   6     0.00   0.00   0.00    -0.01  -0.02  -0.03     0.00  -0.01  -0.01
     7   1     0.00   0.00   0.00    -0.06   0.07  -0.03    -0.02   0.00   0.00
     8   1     0.00   0.00   0.00     0.01   0.01   0.08     0.02   0.00   0.03
     9   1     0.00   0.00   0.00     0.11   0.03   0.03     0.03  -0.01   0.01
    10   6     0.00   0.00   0.00    -0.07   0.10   0.10     0.00  -0.03   0.03
    11   1     0.00   0.00   0.00     0.27  -0.26  -0.07     0.14  -0.05  -0.09
    12   6     0.00   0.00   0.00     0.01   0.07  -0.04     0.00  -0.04   0.00
    13   7     0.00   0.00   0.00     0.02  -0.04  -0.04    -0.01   0.00  -0.02
    14   1     0.00   0.00   0.00     0.44  -0.41  -0.17     0.06   0.32  -0.10
    15   1     0.00   0.00   0.00    -0.31  -0.25   0.07    -0.04  -0.05   0.04
    16   1     0.00   0.00   0.00     0.24   0.29   0.04     0.12   0.07   0.00
    17   8     0.00   0.00   0.00    -0.01  -0.01   0.01     0.01   0.00   0.00
    18   8     0.00   0.00   0.00     0.02  -0.04   0.01    -0.01   0.02   0.00
    19   1     0.00   0.00   0.00    -0.18  -0.22  -0.05     0.07   0.09   0.03
    20   6    -0.14  -0.06   0.02     0.00   0.00   0.00     0.02  -0.02   0.02
    21   6     0.10   0.03  -0.01     0.00   0.00   0.00     0.06   0.04  -0.05
    22   6    -0.02  -0.01   0.01     0.00   0.00   0.00    -0.04  -0.01  -0.02
    23   1     0.08   0.00  -0.02     0.00   0.00   0.00     0.09   0.02   0.08
    24   1    -0.02   0.03   0.06     0.00   0.00   0.00    -0.01   0.02   0.12
    25   1     0.05   0.03  -0.04     0.00   0.00   0.00     0.03   0.04  -0.06
    26   6    -0.06  -0.01  -0.01     0.00   0.00   0.00    -0.03   0.00   0.00
    27   1    -0.05  -0.40   0.06     0.00   0.00   0.00    -0.48  -0.25   0.46
    28   1     0.03  -0.13   0.07     0.00   0.00   0.00     0.01  -0.07   0.01
    29   1     0.15   0.03   0.03     0.00   0.00   0.00     0.09  -0.02   0.04
    30   1     0.06   0.17  -0.08     0.00   0.00   0.00     0.05   0.00  -0.07
    31   7     0.04   0.03   0.00     0.00   0.00   0.00    -0.02   0.01  -0.02
    32   1    -0.04  -0.02   0.13     0.00   0.00   0.00     0.00  -0.03  -0.03
    33   1    -0.02  -0.05  -0.17     0.00   0.00   0.00     0.04  -0.01   0.04
    34   6     0.02   0.02  -0.05     0.00   0.00   0.00     0.10   0.06   0.19
    35   1     0.74   0.13  -0.05     0.00   0.00   0.00    -0.11  -0.06  -0.18
    36   8     0.02   0.00   0.03     0.00   0.00   0.00    -0.05  -0.05  -0.12
    37   8    -0.02   0.01   0.01     0.00   0.00   0.00    -0.02   0.00  -0.02
    38   1    -0.11  -0.07  -0.19     0.00   0.00   0.00     0.18   0.08   0.27
    39   1    -0.10  -0.05   0.03     0.00   0.00   0.00     0.02   0.03   0.08
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01  -0.02
    47   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1399.8358              1412.6420              1419.7687
 Red. masses --      1.4000                 1.4020                 1.3604
 Frc consts  --      1.6163                 1.6484                 1.6157
 IR Inten    --    110.7807                38.4798                 0.8387
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.01  -0.02     0.00   0.00   0.00    -0.04   0.00  -0.04
     2   6    -0.04   0.03   0.02     0.00   0.00   0.00     0.02  -0.14   0.05
     3   1    -0.01   0.01   0.07     0.00   0.00   0.00     0.12   0.18   0.00
     4   1    -0.06   0.02   0.02     0.00   0.00   0.00     0.04  -0.07  -0.06
     5   1     0.02   0.02  -0.02     0.00   0.00   0.00     0.17   0.13   0.07
     6   6    -0.01  -0.01  -0.02     0.00   0.00   0.00     0.03   0.04   0.02
     7   1    -0.04   0.00   0.01     0.00   0.00   0.00     0.00  -0.03   0.07
     8   1     0.04   0.00   0.06     0.00   0.00   0.00    -0.14   0.07  -0.08
     9   1     0.06  -0.02   0.02     0.00   0.00   0.00    -0.15  -0.02  -0.07
    10   6    -0.01  -0.07   0.08     0.00   0.00   0.00    -0.02   0.02   0.03
    11   1     0.31  -0.13  -0.19     0.00   0.00   0.00    -0.07   0.79  -0.33
    12   6     0.00  -0.08   0.00     0.00   0.00   0.00     0.00   0.02   0.00
    13   7    -0.03   0.00  -0.05     0.00   0.00   0.00     0.00  -0.01  -0.02
    14   1     0.13   0.69  -0.20     0.00   0.01   0.00     0.12   0.08  -0.09
    15   1    -0.08  -0.11   0.09     0.00   0.00   0.00    -0.06  -0.07   0.03
    16   1     0.26   0.15   0.00     0.00   0.00   0.00     0.11   0.10   0.01
    17   8     0.02   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   8    -0.01   0.04   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    19   1     0.15   0.19   0.06     0.00   0.00   0.00    -0.03  -0.04  -0.01
    20   6    -0.01   0.00  -0.01     0.00   0.03  -0.01     0.00   0.00   0.00
    21   6    -0.02  -0.01   0.02     0.06  -0.11  -0.08     0.00   0.00   0.00
    22   6     0.01   0.00   0.01    -0.05   0.03  -0.03     0.00   0.00   0.00
    23   1    -0.03  -0.01  -0.03     0.02   0.06   0.20     0.00   0.00   0.00
    24   1     0.00  -0.01  -0.04     0.02   0.00   0.18     0.00   0.00   0.00
    25   1    -0.01  -0.01   0.02    -0.01  -0.04  -0.07     0.00   0.00   0.00
    26   6     0.01   0.00   0.00     0.01   0.01   0.04     0.00   0.00   0.00
    27   1     0.16   0.07  -0.15    -0.35   0.53   0.50     0.00   0.00   0.00
    28   1     0.00   0.02   0.00    -0.07   0.06  -0.12     0.00   0.00   0.00
    29   1    -0.03   0.00  -0.01    -0.04   0.15  -0.04     0.00   0.00   0.00
    30   1    -0.02   0.00   0.02     0.08  -0.01  -0.04     0.00   0.00   0.00
    31   7     0.01   0.00   0.00     0.00  -0.03   0.01     0.00   0.00   0.00
    32   1     0.00   0.01   0.01    -0.01   0.05   0.00     0.00   0.00   0.00
    33   1    -0.01   0.00  -0.02    -0.02   0.04   0.08     0.00   0.00   0.00
    34   6    -0.03  -0.02  -0.06    -0.02  -0.01  -0.05     0.00   0.00   0.00
    35   1     0.04   0.02   0.05     0.16   0.09   0.31     0.00   0.00   0.00
    36   8     0.02   0.02   0.04     0.01   0.01   0.03     0.00   0.00   0.00
    37   8     0.01   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
    38   1    -0.06  -0.02  -0.09    -0.06  -0.03  -0.11     0.00   0.00   0.00
    39   1    -0.01  -0.01  -0.02     0.04  -0.01  -0.07     0.00   0.00   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     85                     86                     87
                      A                      A                      A
 Frequencies --   1434.7913              1439.8377              1466.8635
 Red. masses --      1.3231                 1.2896                 1.2636
 Frc consts  --      1.6048                 1.5752                 1.6019
 IR Inten    --     27.1823                59.5316                 4.2629
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.02  -0.03     0.00   0.00   0.00    -0.04  -0.09   0.04
     2   6    -0.11   0.00   0.06     0.00   0.00   0.00     0.00   0.04  -0.02
     3   1     0.03   0.07   0.09     0.00   0.00   0.00     0.30   0.22  -0.06
     4   1    -0.13   0.05   0.04     0.00   0.00   0.00     0.10   0.31  -0.30
     5   1     0.00   0.05  -0.05     0.00   0.00   0.00     0.09   0.38   0.00
     6   6     0.01   0.00  -0.03     0.00   0.00   0.00     0.07  -0.07   0.01
     7   1    -0.09  -0.05   0.09     0.00   0.00   0.00    -0.24   0.34   0.07
     8   1     0.04   0.02   0.09     0.00   0.00   0.00    -0.33   0.11   0.00
     9   1     0.00  -0.06  -0.01     0.00   0.00   0.00    -0.23   0.22  -0.23
    10   6     0.09   0.02  -0.03     0.00   0.00   0.00     0.00  -0.01  -0.01
    11   1     0.59  -0.04  -0.51    -0.01   0.00   0.00     0.01  -0.13   0.06
    12   6    -0.01   0.04   0.01     0.00   0.00   0.00     0.00  -0.01   0.00
    13   7     0.00   0.00   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.35  -0.11   0.35     0.00   0.01   0.00    -0.02   0.00   0.01
    15   1     0.04   0.04  -0.01     0.00   0.00   0.00     0.05   0.03   0.01
    16   1    -0.07  -0.07   0.00     0.00   0.00   0.00    -0.02  -0.04   0.00
    17   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   8     0.01  -0.02   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    19   1    -0.09  -0.11  -0.04     0.00   0.00   0.00     0.02   0.03   0.01
    20   6     0.00   0.00   0.00     0.05   0.02  -0.04     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.01   0.10   0.00     0.00   0.00   0.00
    22   6     0.00   0.00   0.00     0.00  -0.03   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.01  -0.02   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.06   0.09  -0.01     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.05   0.09  -0.02     0.00   0.00   0.00
    26   6     0.00   0.00   0.00    -0.02   0.01  -0.02     0.00   0.00   0.00
    27   1     0.00  -0.01   0.00    -0.24  -0.49   0.13     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.07  -0.13   0.06     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.08  -0.14   0.08     0.00   0.00   0.00
    30   1     0.00   0.00   0.00    -0.02  -0.07  -0.04     0.00   0.00   0.00
    31   7     0.00   0.00   0.00     0.01  -0.05   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.01   0.07   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00    -0.04   0.07   0.10     0.00   0.00   0.00
    34   6     0.00   0.00   0.00    -0.02  -0.02  -0.06     0.00   0.00   0.00
    35   1     0.00   0.00   0.01    -0.29  -0.01   0.66     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.02   0.01   0.03     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
    38   1     0.00   0.00   0.00    -0.08  -0.04  -0.11     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.05  -0.03  -0.11     0.00   0.00   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     88                     89                     90
                      A                      A                      A
 Frequencies --   1470.4382              1482.5160              1491.3709
 Red. masses --      1.2566                 1.2192                 1.2320
 Frc consts  --      1.6008                 1.5788                 1.6144
 IR Inten    --     16.0688                 7.7847                10.4607
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.05  -0.08   0.03     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.01   0.01  -0.01     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.27   0.21  -0.06     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.14   0.25  -0.31     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.14   0.36   0.04     0.00   0.00   0.00
     6   6     0.00   0.00   0.00    -0.08   0.06  -0.01     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.29  -0.32  -0.15     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.32  -0.12   0.01     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.31  -0.17   0.27     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.01  -0.01  -0.01     0.00   0.00   0.00
    11   1     0.00   0.00   0.00    -0.02  -0.01   0.02     0.00   0.00   0.00
    12   6     0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.04   0.04   0.02     0.00   0.00   0.00
    15   1     0.00   0.00   0.00    -0.01   0.00  -0.01     0.00   0.00   0.00
    16   1     0.00   0.00   0.00    -0.02  -0.02   0.00     0.00   0.00   0.00
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.01  -0.02  -0.01     0.00   0.00   0.00
    20   6     0.00  -0.01  -0.01     0.00   0.00   0.00     0.01   0.00  -0.01
    21   6    -0.01   0.03   0.02     0.00   0.00   0.00     0.00   0.03  -0.01
    22   6     0.05  -0.06  -0.10     0.00   0.00   0.00    -0.03   0.02   0.06
    23   1    -0.19  -0.03   0.46     0.00   0.00   0.00     0.10   0.00  -0.28
    24   1    -0.02   0.33   0.35     0.00   0.00   0.00    -0.03  -0.15  -0.25
    25   1    -0.29   0.27   0.27     0.00   0.00   0.00     0.22  -0.12  -0.18
    26   6     0.01  -0.07   0.00     0.00   0.00   0.00     0.01  -0.12   0.01
    27   1     0.04  -0.07  -0.06     0.00   0.00   0.00    -0.05  -0.09   0.02
    28   1    -0.13   0.25   0.06     0.00   0.00   0.00    -0.26   0.42  -0.01
    29   1     0.02   0.25  -0.15     0.00   0.00   0.00     0.05   0.39  -0.22
    30   1     0.03   0.29   0.07     0.00   0.00   0.00     0.14   0.47   0.03
    31   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    32   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.01   0.00
    33   1     0.00  -0.02  -0.03     0.00   0.00   0.00     0.01  -0.01   0.02
    34   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    35   1    -0.03  -0.01   0.03     0.00   0.00   0.00    -0.08  -0.01   0.11
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.02   0.02   0.02     0.00   0.00   0.00    -0.01  -0.01  -0.01
    39   1    -0.01   0.00  -0.01     0.00   0.00   0.00     0.02   0.01  -0.02
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     91                     92                     93
                      A                      A                      A
 Frequencies --   1528.0562              1529.6076              1531.2141
 Red. masses --      1.2973                 1.8320                 1.5720
 Frc consts  --      1.7847                 2.5255                 2.1716
 IR Inten    --     40.3882               100.5130                79.7291
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.02   0.03     0.02  -0.01  -0.01     0.00   0.00   0.00
     2   6     0.00   0.02  -0.01     0.01   0.02   0.00     0.00   0.00   0.00
     3   1    -0.10  -0.28  -0.39     0.05   0.08   0.09     0.00   0.00  -0.01
     4   1     0.32  -0.35  -0.02    -0.18   0.10   0.08     0.00   0.00   0.00
     5   1     0.04   0.29  -0.02    -0.10  -0.11  -0.07     0.00   0.00   0.00
     6   6     0.01  -0.01  -0.03     0.00  -0.01   0.05     0.00   0.00   0.00
     7   1    -0.11  -0.25   0.22     0.14   0.39  -0.30     0.00   0.00   0.00
     8   1     0.10   0.09   0.36    -0.19  -0.12  -0.46     0.00   0.00   0.00
     9   1    -0.10   0.20  -0.13     0.08  -0.16   0.12     0.00   0.00   0.00
    10   6     0.02  -0.07   0.01     0.02  -0.10   0.01     0.00   0.00   0.00
    11   1    -0.03  -0.02   0.03    -0.02  -0.03   0.05     0.00   0.00   0.00
    12   6     0.00   0.12   0.01    -0.01   0.22   0.02     0.00   0.00   0.00
    13   7    -0.01   0.01  -0.01    -0.01   0.01  -0.01     0.00   0.00   0.00
    14   1    -0.02   0.22  -0.03    -0.01   0.37  -0.06     0.00   0.00   0.00
    15   1     0.03   0.01   0.02     0.04   0.00   0.06     0.00   0.00   0.00
    16   1     0.02  -0.02  -0.01     0.05  -0.07  -0.02     0.00   0.00   0.00
    17   8     0.00  -0.01   0.00     0.01  -0.02   0.00     0.00   0.00   0.00
    18   8     0.00  -0.05   0.00     0.00  -0.08  -0.01     0.00   0.00   0.00
    19   1    -0.10  -0.14  -0.04    -0.19  -0.26  -0.07     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.08   0.00  -0.12
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.03
    22   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.06   0.00  -0.08
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.06  -0.09   0.05
    25   1     0.00   0.00   0.00     0.00   0.01   0.00    -0.06  -0.06   0.04
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.00  -0.01
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.22   0.13  -0.18
    28   1     0.00   0.00   0.00     0.00   0.00   0.00     0.12  -0.19  -0.02
    29   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.38   0.04  -0.15
    30   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.24   0.12   0.31
    31   7     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.03   0.01
    32   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.15   0.07
    33   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.12   0.09   0.00
    34   6     0.00   0.00   0.00     0.00   0.00   0.00     0.07   0.05   0.12
    35   1     0.00   0.00  -0.01     0.00   0.00  -0.01     0.19   0.12   0.57
    36   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.03  -0.05
    37   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.01  -0.01
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.01   0.01
    39   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.06  -0.05
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01  -0.01
    47   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
                     94                     95                     96
                      A                      A                      A
 Frequencies --   1536.4250              1542.0708              1548.4953
 Red. masses --      1.1468                 1.0445                 1.0476
 Frc consts  --      1.5950                 1.4634                 1.4800
 IR Inten    --     27.5529                 5.7178                 5.6465
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.03   0.01  -0.02     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.01   0.03   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00    -0.26  -0.14   0.21     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.34  -0.08  -0.24     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.40  -0.01   0.33     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.02   0.02   0.01     0.00   0.00   0.00
     7   1     0.00   0.00   0.00    -0.18   0.15   0.11     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.18  -0.17  -0.28     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.21  -0.39  -0.04     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.05  -0.10   0.01     0.00   0.00   0.00
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.01  -0.01   0.01     0.00   0.00   0.00
    15   1     0.00   0.00   0.00    -0.03  -0.01  -0.01     0.00   0.00   0.00
    16   1     0.00   0.00   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.03   0.00  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.02  -0.01   0.02     0.00   0.00   0.00     0.01  -0.02  -0.02
    22   6     0.03   0.01   0.00     0.00   0.00   0.00     0.01  -0.01   0.02
    23   1    -0.37  -0.06  -0.16     0.00   0.00   0.00    -0.21  -0.03   0.04
    24   1    -0.03   0.19   0.10     0.00   0.00   0.00    -0.15   0.21  -0.16
    25   1    -0.05  -0.33  -0.02     0.00   0.00   0.00     0.19   0.01  -0.14
    26   6    -0.03   0.01   0.01     0.00   0.00   0.00     0.00   0.00  -0.04
    27   1     0.12   0.11  -0.09     0.00   0.00   0.00    -0.04   0.08   0.05
    28   1    -0.13   0.25   0.04     0.00   0.00   0.00     0.20   0.03   0.57
    29   1     0.45  -0.07   0.19     0.00   0.00   0.00     0.19   0.33  -0.13
    30   1     0.27  -0.20  -0.35     0.00   0.00   0.00    -0.34  -0.28   0.25
    31   7     0.01  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.01
    32   1    -0.01   0.04   0.02     0.00   0.00   0.00     0.01   0.00  -0.02
    33   1    -0.04   0.02  -0.01     0.00   0.00   0.00     0.02  -0.04  -0.03
    34   6     0.03   0.02   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.07   0.04   0.23     0.00   0.00   0.00     0.02   0.00  -0.02
    36   8    -0.01  -0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.03   0.02   0.02     0.00   0.00   0.00     0.01   0.00   0.01
    39   1    -0.01  -0.02  -0.04     0.00   0.00   0.00     0.02   0.01  -0.03
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     97                     98                     99
                      A                      A                      A
 Frequencies --   1551.6186              1557.3263              1559.0714
 Red. masses --      1.0985                 1.0812                 1.0412
 Frc consts  --      1.5582                 1.5450                 1.4911
 IR Inten    --      7.1308                45.5855                20.1586
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.03   0.00    -0.01   0.00  -0.04     0.00   0.00   0.00
     2   6     0.04   0.01  -0.03     0.00  -0.01  -0.04     0.00   0.00   0.00
     3   1     0.18   0.22   0.12    -0.15   0.10   0.50     0.00   0.00   0.00
     4   1    -0.29   0.24   0.07     0.01   0.23  -0.17     0.00   0.00   0.00
     5   1    -0.18  -0.15  -0.10     0.27  -0.31   0.28     0.00   0.00   0.00
     6   6     0.01   0.04  -0.02     0.00  -0.02  -0.01     0.00   0.00   0.00
     7   1    -0.30  -0.19   0.38     0.09  -0.20   0.00     0.00   0.00   0.00
     8   1     0.40  -0.10   0.11    -0.11   0.16   0.34     0.00   0.00   0.00
     9   1    -0.35  -0.22  -0.17     0.10   0.37  -0.03     0.00   0.00   0.00
    10   6    -0.01  -0.02   0.01     0.00  -0.02   0.01     0.00   0.00   0.00
    11   1    -0.09  -0.01   0.10    -0.09  -0.02   0.03     0.00   0.00   0.00
    12   6     0.00   0.04   0.00     0.00   0.05   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.03   0.06  -0.04    -0.03   0.06   0.01     0.00   0.00   0.00
    15   1    -0.03  -0.01  -0.01     0.02   0.00   0.02     0.00   0.00   0.00
    16   1     0.01   0.03   0.00     0.01  -0.02   0.00     0.00   0.00   0.00
    17   8     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    18   8     0.00  -0.02   0.00     0.00  -0.02   0.00     0.00   0.00   0.00
    19   1    -0.03  -0.04  -0.01    -0.04  -0.05  -0.02     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.01  -0.01
    22   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.02  -0.02
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.45   0.07  -0.11
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.27  -0.44   0.25
    25   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.32  -0.01   0.24
    26   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01  -0.02
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.05
    28   1     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.14   0.31
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.29   0.16   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.06  -0.21  -0.02
    31   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.00  -0.03
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.03  -0.03
    34   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.00   0.05
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01  -0.02
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.05
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    100                    101                    102
                      A                      A                      A
 Frequencies --   1564.7962              1599.9987              1668.1381
 Red. masses --      1.1029                 1.1754                 1.0835
 Frc consts  --      1.5911                 1.7728                 1.7764
 IR Inten    --     17.7050               248.2803               140.0565
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.02   0.01  -0.03     0.00   0.00   0.01     0.00   0.00   0.00
    21   6    -0.04  -0.04   0.03    -0.01   0.00   0.00     0.00   0.00   0.00
    22   6    -0.02  -0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.31   0.06   0.39     0.03   0.00   0.02     0.00   0.00   0.00
    24   1    -0.10  -0.07  -0.38     0.01  -0.02  -0.01     0.00   0.00   0.00
    25   1     0.24   0.57  -0.08     0.00   0.03   0.01     0.00   0.00   0.00
    26   6    -0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.11   0.10  -0.10     0.02   0.01  -0.03     0.00   0.00   0.00
    28   1    -0.07   0.14  -0.01     0.00   0.04   0.06     0.00   0.00   0.00
    29   1     0.20  -0.07   0.11     0.07   0.04   0.00     0.00   0.00   0.00
    30   1     0.13  -0.10  -0.17     0.00  -0.04  -0.01     0.00   0.00   0.00
    31   7     0.00  -0.01   0.01     0.02  -0.04  -0.10     0.00   0.00   0.00
    32   1     0.02   0.02  -0.02    -0.34   0.23   0.44     0.00   0.00   0.00
    33   1    -0.03   0.00  -0.03     0.03   0.32   0.40     0.00   0.00   0.00
    34   6     0.02   0.01   0.03    -0.02   0.01   0.00     0.00   0.00   0.00
    35   1     0.07   0.03   0.12     0.02   0.00  -0.05     0.00   0.00   0.00
    36   8     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    37   8    -0.01   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    38   1    -0.02  -0.03   0.00    -0.01   0.00  -0.02     0.00   0.00   0.00
    39   1    -0.01  -0.01  -0.04     0.06   0.01   0.58     0.00   0.00   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.01   0.07
    44   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.23   0.36  -0.56
    45   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.22  -0.50  -0.45
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01  -0.01
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.00
                    103                    104                    105
                      A                      A                      A
 Frequencies --   1673.8610              1703.7525              1705.9521
 Red. masses --      1.0831                 1.1004                 1.0512
 Frc consts  --      1.7880                 1.8820                 1.8025
 IR Inten    --    149.7707               105.5690                68.3510
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.01   0.01  -0.02     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.03   0.01  -0.01     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.01   0.01   0.01     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.02  -0.01   0.01     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
    12   6    -0.01   0.00   0.00     0.03   0.01   0.01     0.00   0.00   0.00
    13   7     0.00   0.01   0.00    -0.01  -0.07   0.02     0.00   0.00   0.00
    14   1     0.00  -0.01   0.00    -0.01   0.07   0.01     0.00   0.00   0.00
    15   1    -0.01  -0.03   0.05     0.13   0.34  -0.59     0.00   0.00   0.00
    16   1     0.01  -0.06  -0.01    -0.10   0.68   0.13     0.00   0.00   0.00
    17   8     0.00   0.00   0.00    -0.02   0.00   0.00     0.00   0.00   0.00
    18   8     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    22   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    28   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.03
    29   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.02   0.01
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.01
    31   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.04  -0.03   0.01
    32   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.08   0.58  -0.03
    33   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.08  -0.34  -0.29
    34   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.01   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01  -0.02
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.02
    39   1     0.01   0.00   0.00     0.00   0.00   0.00     0.58   0.31   0.07
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.06   0.00  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00  -0.01     0.00   0.01  -0.01     0.00   0.00   0.00
    45   1     0.00  -0.01  -0.01    -0.01  -0.01  -0.01     0.00   0.00   0.00
    46   1    -0.42  -0.42   0.39    -0.04  -0.04   0.04     0.00   0.00  -0.01
    47   1    -0.50   0.42   0.24    -0.05   0.04   0.02     0.01   0.00   0.00
                    106                    107                    108
                      A                      A                      A
 Frequencies --   1716.5923              1779.7952              1849.0004
 Red. masses --      1.0432                 8.5626                 8.0910
 Frc consts  --      1.8111                15.9808                16.2977
 IR Inten    --     65.9653               926.5523               644.6149
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.02   0.00   0.01     0.00   0.00   0.00
     3   1     0.00   0.00   0.00    -0.02   0.00   0.04     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.01  -0.01   0.01     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.02  -0.03   0.01     0.00   0.00   0.00
    10   6     0.00   0.00   0.00    -0.06   0.04  -0.03     0.01   0.00   0.00
    11   1     0.00   0.00   0.00     0.06  -0.01  -0.04    -0.01   0.00   0.00
    12   6     0.00   0.00   0.00     0.65   0.06   0.16    -0.08  -0.01  -0.02
    13   7     0.00   0.00   0.00     0.01   0.01  -0.01     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.15   0.15   0.03     0.02  -0.02  -0.01
    15   1     0.00   0.00   0.00    -0.10  -0.16   0.20     0.01   0.01  -0.01
    16   1     0.00   0.00   0.00     0.02  -0.22  -0.05     0.00   0.01   0.00
    17   8     0.00   0.00   0.00    -0.38  -0.04  -0.09     0.05   0.01   0.01
    18   8     0.00   0.00   0.00    -0.07  -0.04  -0.02     0.01   0.01   0.00
    19   1     0.00   0.00   0.00     0.27   0.31   0.09    -0.03  -0.03  -0.01
    20   6    -0.02   0.01  -0.02    -0.01   0.00   0.00    -0.04   0.03  -0.02
    21   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.01
    22   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    23   1     0.00   0.00   0.00    -0.01   0.00   0.00    -0.03   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
    25   1     0.00   0.01   0.01    -0.01  -0.01   0.01    -0.04  -0.02   0.02
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.03   0.02  -0.03     0.01   0.01  -0.01     0.04   0.04  -0.05
    28   1     0.00  -0.01  -0.01     0.00   0.01   0.00    -0.02   0.03  -0.01
    29   1    -0.02  -0.02   0.01     0.00   0.00   0.00     0.01   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.00  -0.01
    31   7    -0.03   0.03  -0.02     0.00   0.00   0.00     0.00  -0.01   0.00
    32   1    -0.22  -0.36   0.38    -0.01   0.02   0.02    -0.09   0.17   0.13
    33   1     0.56  -0.28   0.28     0.01  -0.01   0.00     0.06  -0.05   0.01
    34   6     0.00   0.01   0.01     0.06  -0.06  -0.02     0.45  -0.43  -0.18
    35   1     0.02   0.03   0.07    -0.02   0.00  -0.01    -0.16  -0.01  -0.11
    36   8     0.00   0.00   0.00    -0.01   0.00   0.00    -0.05   0.04   0.01
    37   8     0.00   0.00   0.00    -0.03   0.03   0.01    -0.27   0.25   0.10
    38   1     0.00   0.00  -0.01     0.04   0.02   0.07     0.20   0.14   0.43
    39   1     0.21   0.14  -0.36     0.03   0.01   0.00     0.17   0.09   0.11
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00  -0.01  -0.01    -0.01   0.01   0.01
    46   1     0.00   0.00   0.00    -0.02  -0.02   0.04    -0.01  -0.01   0.04
    47   1     0.00   0.00   0.00    -0.01   0.01   0.00    -0.02   0.01   0.01
                    109                    110                    111
                      A                      A                      A
 Frequencies --   3114.2324              3119.5721              3120.5747
 Red. masses --      1.0372                 1.0384                 1.0393
 Frc consts  --      5.9270                 5.9538                 5.9629
 IR Inten    --     31.6739                25.0717                21.3838
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01   0.00     0.00   0.00   0.00    -0.03  -0.04   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.01
     3   1     0.10  -0.09   0.05     0.00   0.00   0.00    -0.30   0.29  -0.14
     4   1    -0.11  -0.09  -0.15     0.00   0.00   0.00     0.37   0.29   0.49
     5   1    -0.10   0.04   0.13     0.00   0.00   0.00     0.29  -0.12  -0.38
     6   6    -0.04   0.02  -0.02     0.00   0.00   0.00    -0.01   0.01  -0.01
     7   1     0.42   0.24   0.45     0.00   0.00   0.00     0.14   0.08   0.15
     8   1    -0.20  -0.44   0.16     0.00   0.00   0.00    -0.06  -0.13   0.05
     9   1     0.23  -0.08  -0.38     0.00   0.00   0.00     0.06  -0.02  -0.10
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1    -0.03  -0.02  -0.04     0.00   0.00   0.00    -0.09  -0.05  -0.10
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    22   6     0.00   0.00   0.00     0.00  -0.02  -0.04     0.00   0.00   0.00
    23   1     0.00   0.00   0.00    -0.08   0.57  -0.06     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.35  -0.17   0.09     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.41  -0.12   0.47     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00    -0.10   0.02  -0.10     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.12   0.06  -0.04     0.00   0.00   0.00
    29   1     0.00   0.00   0.00    -0.05   0.07   0.15     0.00   0.00   0.00
    30   1     0.00   0.00   0.00    -0.11   0.03  -0.11     0.00   0.00   0.00
    31   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    112                    113                    114
                      A                      A                      A
 Frequencies --   3123.9325              3127.3003              3136.9979
 Red. masses --      1.0481                 1.0730                 1.0833
 Frc consts  --      6.0266                 6.1826                 6.2811
 IR Inten    --      7.0206                12.8823                 0.2322
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
     2   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.03  -0.05
     3   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.10   0.09  -0.04
     4   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01  -0.02
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.09  -0.04  -0.11
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.02   0.01
     7   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.04  -0.02  -0.05
     8   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.06  -0.14   0.06
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.06  -0.02  -0.10
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.02
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.56   0.33   0.66
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.15  -0.04  -0.19
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.03   0.01  -0.03    -0.05   0.01  -0.05     0.00   0.00   0.00
    22   6     0.00   0.00   0.01     0.01  -0.01  -0.01     0.00   0.00   0.00
    23   1     0.01  -0.08   0.01    -0.03   0.22  -0.02     0.00   0.00   0.00
    24   1     0.04   0.02  -0.01    -0.13  -0.07   0.04     0.00   0.00   0.00
    25   1    -0.10   0.03  -0.12     0.05  -0.01   0.06     0.00   0.00   0.00
    26   6     0.02  -0.04   0.01     0.00   0.02   0.01     0.00   0.00   0.00
    27   1     0.32  -0.07   0.30     0.61  -0.12   0.58     0.00   0.00   0.00
    28   1     0.33   0.16  -0.12    -0.20  -0.09   0.07     0.00   0.00   0.00
    29   1    -0.13   0.22   0.44     0.09  -0.14  -0.28     0.00   0.00   0.00
    30   1    -0.42   0.11  -0.41     0.12  -0.03   0.12     0.00   0.00   0.00
    31   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1    -0.01   0.02   0.00    -0.01   0.02   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    115                    116                    117
                      A                      A                      A
 Frequencies --   3166.8081              3179.8426              3186.5955
 Red. masses --      1.0870                 1.1016                 1.1022
 Frc consts  --      6.4226                 6.5627                 6.5942
 IR Inten    --      5.3642                45.0839                17.6163
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.01     0.00   0.00   0.02     0.00  -0.02  -0.07
     2   6    -0.01  -0.01  -0.01    -0.01  -0.01  -0.01    -0.01   0.00  -0.01
     3   1    -0.05   0.04  -0.02    -0.06   0.06  -0.02     0.08  -0.08   0.02
     4   1    -0.02  -0.02  -0.03    -0.10  -0.07  -0.12     0.30   0.23   0.37
     5   1     0.05  -0.02  -0.06     0.10  -0.04  -0.13    -0.36   0.14   0.45
     6   6     0.01   0.01   0.01    -0.05  -0.07  -0.02    -0.03  -0.02   0.04
     7   1    -0.06  -0.04  -0.07     0.39   0.21   0.43    -0.04  -0.02  -0.03
     8   1    -0.04  -0.10   0.04     0.27   0.61  -0.24     0.13   0.30  -0.10
     9   1     0.04  -0.01  -0.05    -0.05   0.00   0.06     0.23  -0.09  -0.39
    10   6    -0.05  -0.01  -0.06     0.00   0.00  -0.01     0.00   0.00   0.00
    11   1     0.12   0.07   0.15     0.10   0.05   0.12     0.08   0.05   0.09
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.58   0.17   0.74     0.06   0.02   0.07     0.03   0.01   0.04
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    118                    119                    120
                      A                      A                      A
 Frequencies --   3188.0075              3189.7882              3192.8914
 Red. masses --      1.1038                 1.1030                 1.1010
 Frc consts  --      6.6098                 6.6120                 6.6133
 IR Inten    --     20.3922                51.2248                62.7727
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.04
     2   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01  -0.01
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.07  -0.07   0.03
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.19   0.15   0.23
     5   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.22   0.08   0.27
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.00  -0.07
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.22   0.12   0.22
     8   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.08  -0.20   0.06
     9   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.38   0.14   0.61
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.11   0.06   0.13
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.01   0.06
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00    -0.01   0.00  -0.01     0.00   0.00   0.00
    22   6     0.04  -0.05   0.04    -0.03   0.04  -0.03     0.00   0.00   0.00
    23   1    -0.07   0.54  -0.05     0.05  -0.38   0.04     0.00   0.00   0.00
    24   1    -0.09  -0.06   0.04     0.03   0.02  -0.02     0.00   0.00   0.00
    25   1    -0.38   0.10  -0.44     0.25  -0.06   0.30     0.00   0.00   0.00
    26   6    -0.01  -0.01  -0.05     0.00  -0.01  -0.08     0.00   0.00   0.00
    27   1    -0.03   0.00  -0.03     0.11  -0.02   0.11     0.00   0.00   0.00
    28   1    -0.03  -0.02   0.00    -0.15  -0.07   0.03     0.00   0.00   0.00
    29   1    -0.12   0.18   0.36    -0.17   0.27   0.54     0.00   0.00   0.00
    30   1     0.27  -0.07   0.26     0.35  -0.10   0.33     0.00   0.00   0.00
    31   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.01  -0.02   0.00    -0.01   0.02   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    121                    122                    123
                      A                      A                      A
 Frequencies --   3199.4527              3199.6433              3201.7327
 Red. masses --      1.1024                 1.1013                 1.0893
 Frc consts  --      6.6485                 6.6427                 6.5790
 IR Inten    --     40.9609                 4.2210                 4.7140
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.08   0.05  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.58  -0.56   0.28     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.12   0.12   0.18     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.25  -0.10  -0.35     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.01   0.03  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.02  -0.01  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.05   0.03   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.01   0.00   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.02  -0.08   0.01
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   6     0.00   0.00   0.00     0.05   0.04  -0.01    -0.02  -0.02   0.00
    23   1     0.00   0.00   0.00     0.05  -0.28   0.03    -0.02   0.13  -0.01
    24   1     0.00   0.00   0.00    -0.52  -0.24   0.14     0.24   0.11  -0.07
    25   1     0.00   0.00   0.00    -0.06   0.03  -0.08     0.03  -0.01   0.04
    26   6     0.00   0.00   0.00    -0.07  -0.01   0.01     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.01   0.00   0.01    -0.01   0.00  -0.01
    28   1     0.00   0.00   0.00     0.53   0.27  -0.19     0.03   0.02  -0.01
    29   1     0.00   0.00   0.00     0.03  -0.07  -0.14     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.21  -0.06   0.22     0.02  -0.01   0.02
    31   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00    -0.04   0.18  -0.01    -0.20   0.92  -0.06
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.01
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    124                    125                    126
                      A                      A                      A
 Frequencies --   3203.4299              3525.0878              3594.0360
 Red. masses --      1.1001                 1.0339                 1.0922
 Frc consts  --      6.6517                 7.5694                 8.3122
 IR Inten    --     33.2107                86.5823               184.6268
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   6    -0.05  -0.04   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1    -0.04   0.22  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.54   0.25  -0.15     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.10  -0.04   0.13     0.00   0.00   0.00     0.00   0.00   0.00
    26   6    -0.06  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.07  -0.01   0.07     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.51   0.26  -0.18     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.02  -0.05  -0.10     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.21  -0.06   0.22     0.00   0.00   0.00     0.00   0.00   0.00
    31   7     0.00   0.00   0.00     0.02  -0.02  -0.03     0.00  -0.07   0.03
    32   1     0.00   0.00   0.00     0.39   0.05   0.24    -0.14  -0.03  -0.08
    33   1     0.00   0.00   0.00    -0.31  -0.36   0.26     0.43   0.48  -0.36
    34   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.05  -0.24   0.02     0.00   0.01   0.01     0.00   0.02   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00    -0.34   0.62  -0.02    -0.32   0.57  -0.01
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    127                    128                    129
                      A                      A                      A
 Frequencies --   3617.0745              3620.5972              3690.0642
 Red. masses --      1.0928                 1.0540                 1.0917
 Frc consts  --      8.4239                 8.1407                 8.7586
 IR Inten    --    165.2040                46.7197                79.2340
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00    -0.01   0.04  -0.04     0.03  -0.04  -0.06
    14   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.01
    15   1     0.00   0.00   0.00     0.21  -0.44  -0.25    -0.34   0.68   0.35
    16   1     0.00   0.00   0.00    -0.07  -0.13   0.82    -0.03  -0.10   0.53
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   7    -0.08  -0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.74   0.10   0.46     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.23   0.27  -0.20     0.00   0.00   0.00     0.00   0.00   0.00
    34   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.11  -0.22   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    130                    131                    132
                      A                      A                      A
 Frequencies --   3876.8571              3914.8759              3942.8107
 Red. masses --      1.0653                 1.0677                 1.0452
 Frc consts  --      9.4338                 9.6414                 9.5737
 IR Inten    --    253.6722               302.4359                74.2730
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   8     0.04  -0.05   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    19   1    -0.67   0.73  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00    -0.04   0.04   0.01     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.70  -0.68  -0.18    -0.02   0.02   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.00   0.03
    43   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    44   1     0.00   0.00   0.00     0.00  -0.01   0.00    -0.01  -0.03  -0.01
    45   1     0.00   0.00   0.00     0.00   0.01   0.00    -0.01   0.02  -0.02
    46   1     0.00   0.00   0.00     0.01  -0.02  -0.01     0.41  -0.58  -0.12
    47   1     0.00   0.00   0.00     0.00   0.01   0.00     0.27   0.56  -0.31
                    133                    134                    135
                      A                      A                      A
 Frequencies --   3945.3924              4028.8179              4034.0909
 Red. masses --      1.0453                 1.0831                 1.0834
 Frc consts  --      9.5864                10.3580                10.3877
 IR Inten    --     74.4676               200.8988               188.9587
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.01  -0.01   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   8     0.00   0.00   0.00    -0.01   0.07  -0.01     0.00   0.00   0.00
    43   8    -0.02  -0.01  -0.04     0.00   0.00   0.00     0.00   0.07  -0.01
    44   1     0.17   0.64   0.29     0.00   0.00   0.00    -0.17  -0.59  -0.30
    45   1     0.17  -0.51   0.42     0.00   0.00   0.00     0.19  -0.52   0.47
    46   1     0.02  -0.03  -0.01     0.41  -0.54  -0.13     0.00   0.00   0.00
    47   1     0.01   0.03  -0.01    -0.30  -0.56   0.33     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  1 and mass   1.00783
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  6 and mass  12.00000
 Atom     7 has atomic number  1 and mass   1.00783
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  6 and mass  12.00000
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  6 and mass  12.00000
 Atom    13 has atomic number  7 and mass  14.00307
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number  1 and mass   1.00783
 Atom    17 has atomic number  8 and mass  15.99491
 Atom    18 has atomic number  8 and mass  15.99491
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  6 and mass  12.00000
 Atom    22 has atomic number  6 and mass  12.00000
 Atom    23 has atomic number  1 and mass   1.00783
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  1 and mass   1.00783
 Atom    26 has atomic number  6 and mass  12.00000
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  1 and mass   1.00783
 Atom    29 has atomic number  1 and mass   1.00783
 Atom    30 has atomic number  1 and mass   1.00783
 Atom    31 has atomic number  7 and mass  14.00307
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number  1 and mass   1.00783
 Atom    34 has atomic number  6 and mass  12.00000
 Atom    35 has atomic number  1 and mass   1.00783
 Atom    36 has atomic number  8 and mass  15.99491
 Atom    37 has atomic number  8 and mass  15.99491
 Atom    38 has atomic number  1 and mass   1.00783
 Atom    39 has atomic number  1 and mass   1.00783
 Atom    40 has atomic number 29 and mass  62.92960
 Atom    41 has atomic number 17 and mass  34.96885
 Atom    42 has atomic number  8 and mass  15.99491
 Atom    43 has atomic number  8 and mass  15.99491
 Atom    44 has atomic number  1 and mass   1.00783
 Atom    45 has atomic number  1 and mass   1.00783
 Atom    46 has atomic number  1 and mass   1.00783
 Atom    47 has atomic number  1 and mass   1.00783
 Molecular mass:   369.08536 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  3843.54747********************
           X            0.99998  -0.00456  -0.00481
           Y            0.00455   0.99999  -0.00177
           Z            0.00482   0.00175   0.99999
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02253     0.00720     0.00668
 Rotational constants (GHZ):           0.46955     0.15003     0.13919
 Zero-point vibrational energy    1081766.6 (Joules/Mol)
                                  258.54843 (Kcal/Mol)
 Warning -- explicit consideration of  49 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     41.11    46.62    51.85    58.77    78.52
          (Kelvin)             84.71    94.09   105.57   117.53   122.75
                              126.94   142.61   159.42   179.70   184.32
                              226.73   234.64   248.56   252.19   280.42
                              287.38   289.55   304.97   310.63   314.73
                              322.96   350.33   363.74   381.31   383.86
                              425.04   426.77   446.26   469.79   502.04
                              508.63   520.23   536.41   571.27   605.17
                              612.85   637.33   650.21   683.70   702.42
                              779.99   821.97   835.82   879.74   912.00
                              997.18  1061.33  1093.81  1125.50  1207.55
                             1275.30  1321.46  1335.73  1395.52  1400.57
                             1413.88  1424.84  1454.63  1462.93  1538.27
                             1585.60  1595.38  1634.37  1646.80  1680.15
                             1701.82  1715.44  1773.83  1774.20  1804.85
                             1826.39  1841.20  1860.02  1941.67  1969.96
                             2013.22  2014.05  2032.47  2042.73  2064.34
                             2071.60  2110.49  2115.63  2133.01  2145.75
                             2198.53  2200.76  2203.07  2210.57  2218.69
                             2227.94  2232.43  2240.64  2243.15  2251.39
                             2302.04  2400.08  2408.31  2451.32  2454.48
                             2469.79  2560.73  2660.30  4480.68  4488.36
                             4489.81  4494.64  4499.48  4513.43  4556.32
                             4575.08  4584.79  4586.83  4589.39  4593.85
                             4603.29  4603.57  4606.57  4609.02  5071.81
                             5171.01  5204.16  5209.23  5309.17  5577.93
                             5632.63  5672.82  5676.53  5796.56  5804.15
 
 Zero-point correction=                           0.412023 (Hartree/Particle)
 Thermal correction to Energy=                    0.441873
 Thermal correction to Enthalpy=                  0.442818
 Thermal correction to Gibbs Free Energy=         0.349778
 Sum of electronic and zero-point Energies=          -3057.973173
 Sum of electronic and thermal Energies=             -3057.943323
 Sum of electronic and thermal Enthalpies=           -3057.942379
 Sum of electronic and thermal Free Energies=        -3058.035419
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  277.280            102.990            195.819
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.611
 Rotational               0.889              2.981             34.749
 Vibrational            275.502             97.028            116.082
 Vibration     1          0.593              1.984              5.926
 Vibration     2          0.594              1.983              5.677
 Vibration     3          0.594              1.982              5.466
 Vibration     4          0.594              1.981              5.217
 Vibration     5          0.596              1.976              4.644
 Vibration     6          0.596              1.974              4.494
 Vibration     7          0.597              1.971              4.287
 Vibration     8          0.599              1.967              4.061
 Vibration     9          0.600              1.962              3.850
 Vibration    10          0.601              1.959              3.765
 Vibration    11          0.601              1.957              3.699
 Vibration    12          0.604              1.950              3.472
 Vibration    13          0.607              1.941              3.255
 Vibration    14          0.610              1.928              3.023
 Vibration    15          0.611              1.925              2.974
 Vibration    16          0.621              1.894              2.579
 Vibration    17          0.623              1.888              2.514
 Vibration    18          0.626              1.876              2.405
 Vibration    19          0.627              1.873              2.378
 Vibration    20          0.636              1.847              2.181
 Vibration    21          0.638              1.840              2.135
 Vibration    22          0.638              1.838              2.122
 Vibration    23          0.643              1.823              2.027
 Vibration    24          0.645              1.817              1.993
 Vibration    25          0.647              1.813              1.969
 Vibration    26          0.649              1.804              1.923
 Vibration    27          0.659              1.774              1.777
 Vibration    28          0.664              1.758              1.711
 Vibration    29          0.671              1.737              1.628
 Vibration    30          0.672              1.734              1.617
 Vibration    31          0.690              1.682              1.443
 Vibration    32          0.690              1.680              1.436
 Vibration    33          0.699              1.654              1.361
 Vibration    34          0.710              1.622              1.277
 Vibration    35          0.726              1.577              1.171
 Vibration    36          0.730              1.568              1.150
 Vibration    37          0.736              1.551              1.115
 Vibration    38          0.744              1.528              1.068
 Vibration    39          0.764              1.476              0.974
 Vibration    40          0.783              1.425              0.890
 Vibration    41          0.788              1.414              0.872
 Vibration    42          0.803              1.376              0.817
 Vibration    43          0.811              1.357              0.790
 Vibration    44          0.832              1.305              0.723
 Vibration    45          0.844              1.276              0.688
 Vibration    46          0.897              1.157              0.561
 Vibration    47          0.927              1.093              0.502
 Vibration    48          0.938              1.073              0.484
 Vibration    49          0.971              1.008              0.430
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.129957-160       -160.886201       -370.454168
 Total V=0       0.427452D+29         28.630888         65.925055
 Vib (Bot)       0.266000-176       -176.575118       -406.579234
 Vib (Bot)    1  0.724589D+01          0.860092          1.980434
 Vib (Bot)    2  0.638851D+01          0.805399          1.854501
 Vib (Bot)    3  0.574263D+01          0.759111          1.747917
 Vib (Bot)    4  0.506464D+01          0.704548          1.622283
 Vib (Bot)    5  0.378641D+01          0.578228          1.331419
 Vib (Bot)    6  0.350783D+01          0.545038          1.254997
 Vib (Bot)    7  0.315564D+01          0.499088          1.149192
 Vib (Bot)    8  0.280958D+01          0.448641          1.033034
 Vib (Bot)    9  0.252053D+01          0.401491          0.924467
 Vib (Bot)   10  0.241180D+01          0.382341          0.880372
 Vib (Bot)   11  0.233105D+01          0.367551          0.846317
 Vib (Bot)   12  0.207083D+01          0.316145          0.727950
 Vib (Bot)   13  0.184807D+01          0.266718          0.614142
 Vib (Bot)   14  0.163434D+01          0.213342          0.491237
 Vib (Bot)   15  0.159214D+01          0.201980          0.465077
 Vib (Bot)   16  0.128386D+01          0.108519          0.249875
 Vib (Bot)   17  0.123843D+01          0.092873          0.213848
 Vib (Bot)   18  0.116546D+01          0.066499          0.153120
 Vib (Bot)   19  0.114772D+01          0.059836          0.137778
 Vib (Bot)   20  0.102502D+01          0.010731          0.024709
 Vib (Bot)   21  0.998371D+00         -0.000708         -0.001630
 Vib (Bot)   22  0.990323D+00         -0.004223         -0.009724
 Vib (Bot)   23  0.936285D+00         -0.028592         -0.065835
 Vib (Bot)   24  0.917751D+00         -0.037275         -0.085829
 Vib (Bot)   25  0.904712D+00         -0.043489         -0.100138
 Vib (Bot)   26  0.879538D+00         -0.055746         -0.128359
 Vib (Bot)   27  0.804000D+00         -0.094744         -0.218155
 Vib (Bot)   28  0.770980D+00         -0.112957         -0.260093
 Vib (Bot)   29  0.731054D+00         -0.136051         -0.313268
 Vib (Bot)   30  0.725550D+00         -0.139332         -0.320825
 Vib (Bot)   31  0.645404D+00         -0.190168         -0.437879
 Vib (Bot)   32  0.642362D+00         -0.192220         -0.442603
 Vib (Bot)   33  0.609583D+00         -0.214967         -0.494979
 Vib (Bot)   34  0.573454D+00         -0.241502         -0.556078
 Vib (Bot)   35  0.529116D+00         -0.276449         -0.636548
 Vib (Bot)   36  0.520700D+00         -0.283413         -0.652582
 Vib (Bot)   37  0.506384D+00         -0.295520         -0.680460
 Vib (Bot)   38  0.487385D+00         -0.312128         -0.718702
 Vib (Bot)   39  0.449866D+00         -0.346917         -0.798806
 Vib (Bot)   40  0.417265D+00         -0.379588         -0.874033
 Vib (Bot)   41  0.410348D+00         -0.386847         -0.890749
 Vib (Bot)   42  0.389334D+00         -0.409678         -0.943319
 Vib (Bot)   43  0.378872D+00         -0.421507         -0.970556
 Vib (Bot)   44  0.353399D+00         -0.451735         -1.040159
 Vib (Bot)   45  0.340150D+00         -0.468329         -1.078367
 Vib (Bot)   46  0.291661D+00         -0.535122         -1.232163
 Vib (Bot)   47  0.269052D+00         -0.570164         -1.312852
 Vib (Bot)   48  0.262068D+00         -0.581586         -1.339151
 Vib (Bot)   49  0.241325D+00         -0.617397         -1.421609
 Vib (V=0)       0.874925D+13         12.941971         29.799989
 Vib (V=0)    1  0.776312D+01          0.890036          2.049384
 Vib (V=0)    2  0.690804D+01          0.839355          1.932686
 Vib (V=0)    3  0.626435D+01          0.796876          1.834875
 Vib (V=0)    4  0.558926D+01          0.747354          1.720847
 Vib (V=0)    5  0.431928D+01          0.635412          1.463089
 Vib (V=0)    6  0.404328D+01          0.606734          1.397057
 Vib (V=0)    7  0.369501D+01          0.567615          1.306983
 Vib (V=0)    8  0.335372D+01          0.525527          1.210070
 Vib (V=0)    9  0.306964D+01          0.487087          1.121560
 Vib (V=0)   10  0.296308D+01          0.471743          1.086229
 Vib (V=0)   11  0.288407D+01          0.460005          1.059201
 Vib (V=0)   12  0.263034D+01          0.420011          0.967112
 Vib (V=0)   13  0.241451D+01          0.382830          0.881498
 Vib (V=0)   14  0.220911D+01          0.344217          0.792590
 Vib (V=0)   15  0.216880D+01          0.336220          0.774175
 Vib (V=0)   16  0.187779D+01          0.273647          0.630096
 Vib (V=0)   17  0.183556D+01          0.263769          0.607349
 Vib (V=0)   18  0.176819D+01          0.247529          0.569957
 Vib (V=0)   19  0.175190D+01          0.243510          0.560703
 Vib (V=0)   20  0.164046D+01          0.214967          0.494980
 Vib (V=0)   21  0.161658D+01          0.208596          0.480311
 Vib (V=0)   22  0.160939D+01          0.206660          0.475853
 Vib (V=0)   23  0.156143D+01          0.193522          0.445601
 Vib (V=0)   24  0.154512D+01          0.188961          0.435099
 Vib (V=0)   25  0.153368D+01          0.185736          0.427673
 Vib (V=0)   26  0.151172D+01          0.179473          0.413251
 Vib (V=0)   27  0.144679D+01          0.160406          0.369349
 Vib (V=0)   28  0.141892D+01          0.151957          0.349895
 Vib (V=0)   29  0.138569D+01          0.141665          0.326195
 Vib (V=0)   30  0.138115D+01          0.140240          0.322916
 Vib (V=0)   31  0.131642D+01          0.119395          0.274918
 Vib (V=0)   32  0.131402D+01          0.118602          0.273091
 Vib (V=0)   33  0.128841D+01          0.110054          0.253410
 Vib (V=0)   34  0.126082D+01          0.100654          0.231763
 Vib (V=0)   35  0.122799D+01          0.089193          0.205376
 Vib (V=0)   36  0.122189D+01          0.087033          0.200400
 Vib (V=0)   37  0.121164D+01          0.083372          0.191971
 Vib (V=0)   38  0.119824D+01          0.078545          0.180857
 Vib (V=0)   39  0.117259D+01          0.069147          0.159216
 Vib (V=0)   40  0.115124D+01          0.061165          0.140838
 Vib (V=0)   41  0.114683D+01          0.059498          0.136999
 Vib (V=0)   42  0.113370D+01          0.054500          0.125490
 Vib (V=0)   43  0.112733D+01          0.052051          0.119853
 Vib (V=0)   44  0.111228D+01          0.046215          0.106415
 Vib (V=0)   45  0.110473D+01          0.043257          0.099604
 Vib (V=0)   46  0.107885D+01          0.032961          0.075895
 Vib (V=0)   47  0.106779D+01          0.028487          0.065594
 Vib (V=0)   48  0.106452D+01          0.027153          0.062521
 Vib (V=0)   49  0.105519D+01          0.023331          0.053723
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.278705D+09          8.445145         19.445666
 Rotational      0.876479D+07          6.942741         15.986253
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000876    0.000003496    0.000000220
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 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000012424 RMS     0.000004947
 Red2BG is reusing G-inverse.
 Leave Link  716 at Fri Apr 16 01:20:20 2021, MaxMem=  4294967296 cpu:        14.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l9999.exe)
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 ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS
 TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD
 BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE,
 UPON WHICH ONE COULD HAVE BUILT.  -- A.EINSTEIN
 Job cpu time:      24 days 12 hours 51 minutes 11.0 seconds.
 File lengths (MBytes):  RWF=   4256 Int=      0 D2E=      0 Chk=     66 Scr=      2
 Normal termination of Gaussian 09 at Fri Apr 16 01:20:21 2021.
